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

C19H27N5O2 — CID 138665853

IUPACN-[(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)NCc1cc(OC)ncn1)=C(C)C
InChIInChI=1S/C19H27N5O2/c1-12(2)16(13(3)17(20-5)24-19(4)7-8-19)18(25)21-10-14-9-15(26-6)23-11-22-14/h9,11,24H,5,7-8,10H2,1-4,6H3,(H,21,25)/b17-13-
InChIKeyJWPHOZJESHDPQJ-LGMDPLHJSA-N
MW357.46 g/mol
LogP2.51
Rot. Bonds8

About 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-[(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 138665853) has the molecular formula C19H27N5O2 and a molecular weight of 357.46 g/mol. Its IUPAC name is 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-[(6-methoxypyrimidin-4-yl)methyl]-3-methyl-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]but-2-enamide
PubChem CID138665853
Molecular FormulaC19H27N5O2
Molecular Weight357.46 g/mol
Exact Mass357.22
IUPAC NameN-[(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)NCc1cc(OC)ncn1)=C(C)C
InChIInChI=1S/C19H27N5O2/c1-12(2)16(13(3)17(20-5)24-19(4)7-8-19)18(25)21-10-14-9-15(26-6)23-11-22-14/h9,11,24H,5,7-8,10H2,1-4,6H3,(H,21,25)/b17-13-
InChIKeyJWPHOZJESHDPQJ-LGMDPLHJSA-N
XLogP2.51
TPSA88.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.46
LogP ≤ 52.51
H-Bond Donors ≤ 52
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

2-(Tert-butylamino)-1-[4-(4-methoxy-6-methylpyrimidin-2-yl)piperazin-1-yl]ethanone
CID 56778671
US20240336571, Example 52
CID 168955824
1-Cyclopropyl-3-[[6-(difluoromethoxy)pyrimidin-4-yl]methyl]urea
CID 170038279
6-Acetylaminomethyl-2,4-dimethoxypyrimidine
CID 21793933
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-cyclopropyl-6-methoxy-4-pyrimidinemethanamine
CID 138636003
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
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
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

Frequently Asked Questions

What is the IUPAC name of 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-[(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) is 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-[(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-[(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)NCc1cc(OC)ncn1)=C(C)C.
What is the InChIKey of 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 JWPHOZJESHDPQJ-LGMDPLHJSA-N. The full InChI is InChI=1S/C19H27N5O2/c1-12(2)16(13(3)17(20-5)24-19(4)7-8-19)18(25)21-10-14-9-15(26-6)23-11-22-14/h9,11,24H,5,7-8,10H2,1-4,6H3,(H,21,25)/b17-13-.
What are the key properties of 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-[(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 357.46 g/mol, XLogP of 2.51, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 138665853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).