N-cyclopropyl-N-[(6-methoxypyrimidin-4-yl)methyl]-3-methyl-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]but-2-enamide

C22H31N5O2 — CID 138665983

IUPACN-cyclopropyl-N-[(6-methoxypyrimidin-4-yl)methyl]-3-methyl-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]but-2-enamide
SMILESC=N/C(NC1(C)CC1)=C(\C)C(C(=O)N(Cc1cc(OC)ncn1)C1CC1)=C(C)C
InChIInChI=1S/C22H31N5O2/c1-14(2)19(15(3)20(23-5)26-22(4)9-10-22)21(28)27(17-7-8-17)12-16-11-18(29-6)25-13-24-16/h11,13,17,26H,5,7-10,12H2,1-4,6H3/b20-15-
InChIKeyUXHOIZKQTOTIJV-HKWRFOASSA-N
MW397.52 g/mol
LogP3.39
Rot. Bonds9

About N-cyclopropyl-N-[(6-methoxypyrimidin-4-yl)methyl]-3-methyl-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]but-2-enamide

N-cyclopropyl-N-[(6-methoxypyrimidin-4-yl)methyl]-3-methyl-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]but-2-enamide (PubChem CID 138665983) has the molecular formula C22H31N5O2 and a molecular weight of 397.52 g/mol. Its IUPAC name is N-cyclopropyl-N-[(6-methoxypyrimidin-4-yl)methyl]-3-methyl-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]but-2-enamide.

Molecular Properties

Compound NameN-cyclopropyl-N-[(6-methoxypyrimidin-4-yl)methyl]-3-methyl-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]but-2-enamide
PubChem CID138665983
Molecular FormulaC22H31N5O2
Molecular Weight397.52 g/mol
Exact Mass397.25
IUPAC NameN-cyclopropyl-N-[(6-methoxypyrimidin-4-yl)methyl]-3-methyl-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]but-2-enamide
SMILESC=N/C(NC1(C)CC1)=C(\C)C(C(=O)N(Cc1cc(OC)ncn1)C1CC1)=C(C)C
InChIInChI=1S/C22H31N5O2/c1-14(2)19(15(3)20(23-5)26-22(4)9-10-22)21(28)27(17-7-8-17)12-16-11-18(29-6)25-13-24-16/h11,13,17,26H,5,7-10,12H2,1-4,6H3/b20-15-
InChIKeyUXHOIZKQTOTIJV-HKWRFOASSA-N
XLogP3.39
TPSA79.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.52
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

N-(cyclopropylmethyl)-1-[(6-methoxy-5-methylpyrimidin-4-yl)methyl]-6-methyl-5,6-dihydropyrrolo[3,2-b]pyridine-3-carboxamide
CID 117829768
N-(cyclopropylmethyl)-1-[(6-methoxy-5-methylpyrimidin-4-yl)methyl]-5,6-dihydropyrrolo[3,2-b]pyridine-3-carboxamide
CID 123976192
N-[(6-methoxypyrimidin-4-yl)methyl]-3-methyl-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]but-2-enamide
CID 138665853
1-(4-methoxy-2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-3-methyl-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]but-2-en-1-one
CID 138666175
N-[(6-methoxy-2-methylpyrimidin-4-yl)methyl]-3-methyl-2-[(Z)-1-(methylamino)-1-[(1-methylcyclopropyl)amino]prop-1-en-2-yl]but-2-enamide
CID 138666462
(3E)-N-[(6-methoxy-2-methylpyrimidin-4-yl)methyl]-3-[[(1-methylcyclopropyl)amino]-(methylideneamino)methylidene]-2-propan-2-ylidenepentanamide
CID 138666463
1-(2-cyclopropyl-4-methoxy-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-3-methyl-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]but-2-en-1-one
CID 138666464
N-[(6-methoxypyrimidin-4-yl)methyl]-N,3-dimethyl-2-[(Z)-1-(methylamino)-1-[(1-methylcyclopropyl)amino]prop-1-en-2-yl]but-2-enamide
CID 138666479
(3E)-N-ethyl-N-[(6-methoxypyrimidin-4-yl)methyl]-3-[[(1-methylcyclopropyl)amino]-(methylideneamino)methylidene]-2-propan-2-ylidenepentanamide
CID 138666505
6-methoxy-N-[(E)-4-methylpent-2-enyl]pyrimidine-4-carboxamide
CID 178010509
5-[4-(4-methoxy-6-methylpyrimidin-2-yl)piperazine-1-carbonyl]-1H-pyridin-2-one
CID 53612177
2-(6-Methoxypyrimidin-4-yl)-4-methyl-1,4-dihydroimidazol-5-one
CID 106952069

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-N-[(6-methoxypyrimidin-4-yl)methyl]-3-methyl-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]but-2-enamide?
The IUPAC name of N-cyclopropyl-N-[(6-methoxypyrimidin-4-yl)methyl]-3-methyl-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]but-2-enamide (CID 138665983) is N-cyclopropyl-N-[(6-methoxypyrimidin-4-yl)methyl]-3-methyl-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]but-2-enamide.
What is the SMILES notation for N-cyclopropyl-N-[(6-methoxypyrimidin-4-yl)methyl]-3-methyl-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]but-2-enamide?
The canonical SMILES for N-cyclopropyl-N-[(6-methoxypyrimidin-4-yl)methyl]-3-methyl-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]but-2-enamide is C=N/C(NC1(C)CC1)=C(\C)C(C(=O)N(Cc1cc(OC)ncn1)C1CC1)=C(C)C.
What is the InChIKey of N-cyclopropyl-N-[(6-methoxypyrimidin-4-yl)methyl]-3-methyl-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]but-2-enamide?
The InChIKey is UXHOIZKQTOTIJV-HKWRFOASSA-N. The full InChI is InChI=1S/C22H31N5O2/c1-14(2)19(15(3)20(23-5)26-22(4)9-10-22)21(28)27(17-7-8-17)12-16-11-18(29-6)25-13-24-16/h11,13,17,26H,5,7-10,12H2,1-4,6H3/b20-15-.
What are the key properties of N-cyclopropyl-N-[(6-methoxypyrimidin-4-yl)methyl]-3-methyl-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]but-2-enamide?
N-cyclopropyl-N-[(6-methoxypyrimidin-4-yl)methyl]-3-methyl-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]but-2-enamide has a molecular weight of 397.52 g/mol, XLogP of 3.39, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-N-[(6-methoxypyrimidin-4-yl)methyl]-3-methyl-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]but-2-enamide is sourced from PubChem (CID 138665983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).