(3E)-N-[(6-methoxy-2-methylpyrimidin-4-yl)methyl]-3-[[(1-methylcyclopropyl)amino]-(methylideneamino)methylidene]-2-propan-2-ylidenepentanamide

C21H31N5O2 — CID 138666463

IUPAC(3E)-N-[(6-methoxy-2-methylpyrimidin-4-yl)methyl]-3-[[(1-methylcyclopropyl)amino]-(methylideneamino)methylidene]-2-propan-2-ylidenepentanamide
SMILESC=N/C(NC1(C)CC1)=C(\CC)C(C(=O)NCc1cc(OC)nc(C)n1)=C(C)C
InChIInChI=1S/C21H31N5O2/c1-8-16(19(22-6)26-21(5)9-10-21)18(13(2)3)20(27)23-12-15-11-17(28-7)25-14(4)24-15/h11,26H,6,8-10,12H2,1-5,7H3,(H,23,27)/b19-16-
InChIKeyCMRKQOOOVCFROV-MNDPQUGUSA-N
MW385.51 g/mol
LogP3.21
Rot. Bonds9

About (3E)-N-[(6-methoxy-2-methylpyrimidin-4-yl)methyl]-3-[[(1-methylcyclopropyl)amino]-(methylideneamino)methylidene]-2-propan-2-ylidenepentanamide

(3E)-N-[(6-methoxy-2-methylpyrimidin-4-yl)methyl]-3-[[(1-methylcyclopropyl)amino]-(methylideneamino)methylidene]-2-propan-2-ylidenepentanamide (PubChem CID 138666463) has the molecular formula C21H31N5O2 and a molecular weight of 385.51 g/mol. Its IUPAC name is (3E)-N-[(6-methoxy-2-methylpyrimidin-4-yl)methyl]-3-[[(1-methylcyclopropyl)amino]-(methylideneamino)methylidene]-2-propan-2-ylidenepentanamide.

Molecular Properties

Compound Name(3E)-N-[(6-methoxy-2-methylpyrimidin-4-yl)methyl]-3-[[(1-methylcyclopropyl)amino]-(methylideneamino)methylidene]-2-propan-2-ylidenepentanamide
PubChem CID138666463
Molecular FormulaC21H31N5O2
Molecular Weight385.51 g/mol
Exact Mass385.25
IUPAC Name(3E)-N-[(6-methoxy-2-methylpyrimidin-4-yl)methyl]-3-[[(1-methylcyclopropyl)amino]-(methylideneamino)methylidene]-2-propan-2-ylidenepentanamide
SMILESC=N/C(NC1(C)CC1)=C(\CC)C(C(=O)NCc1cc(OC)nc(C)n1)=C(C)C
InChIInChI=1S/C21H31N5O2/c1-8-16(19(22-6)26-21(5)9-10-21)18(13(2)3)20(27)23-12-15-11-17(28-7)25-14(4)24-15/h11,26H,6,8-10,12H2,1-5,7H3,(H,23,27)/b19-16-
InChIKeyCMRKQOOOVCFROV-MNDPQUGUSA-N
XLogP3.21
TPSA88.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.51
LogP ≤ 53.21
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

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
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)-1-(2-cyclopropyl-4-methoxy-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-3-[[(1-methylcyclopropyl)amino]-(methylideneamino)methylidene]-2-propan-2-ylidenepentan-1-one
CID 138666466
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
1-(4-methoxy-2-propan-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl)-3-methyl-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]but-2-en-1-one
CID 138666732
5-[4-(4-methoxy-6-methylpyrimidin-2-yl)piperazine-1-carbonyl]-1H-pyridin-2-one
CID 53612177
4-hydroxy-2-(6-methoxypyrimidin-4-yl)-5-propyl-1H-pyrimidin-6-one
CID 102949819
N-cyclopropyl-4-[(4-methoxy-6-methylpyrimidin-2-yl)amino]butanamide
CID 112691755
N-[2-[(4-methoxy-6-methylpyrimidin-2-yl)amino]ethyl]cyclopropanecarboxamide
CID 113237997

Frequently Asked Questions

What is the IUPAC name of (3E)-N-[(6-methoxy-2-methylpyrimidin-4-yl)methyl]-3-[[(1-methylcyclopropyl)amino]-(methylideneamino)methylidene]-2-propan-2-ylidenepentanamide?
The IUPAC name of (3E)-N-[(6-methoxy-2-methylpyrimidin-4-yl)methyl]-3-[[(1-methylcyclopropyl)amino]-(methylideneamino)methylidene]-2-propan-2-ylidenepentanamide (CID 138666463) is (3E)-N-[(6-methoxy-2-methylpyrimidin-4-yl)methyl]-3-[[(1-methylcyclopropyl)amino]-(methylideneamino)methylidene]-2-propan-2-ylidenepentanamide.
What is the SMILES notation for (3E)-N-[(6-methoxy-2-methylpyrimidin-4-yl)methyl]-3-[[(1-methylcyclopropyl)amino]-(methylideneamino)methylidene]-2-propan-2-ylidenepentanamide?
The canonical SMILES for (3E)-N-[(6-methoxy-2-methylpyrimidin-4-yl)methyl]-3-[[(1-methylcyclopropyl)amino]-(methylideneamino)methylidene]-2-propan-2-ylidenepentanamide is C=N/C(NC1(C)CC1)=C(\CC)C(C(=O)NCc1cc(OC)nc(C)n1)=C(C)C.
What is the InChIKey of (3E)-N-[(6-methoxy-2-methylpyrimidin-4-yl)methyl]-3-[[(1-methylcyclopropyl)amino]-(methylideneamino)methylidene]-2-propan-2-ylidenepentanamide?
The InChIKey is CMRKQOOOVCFROV-MNDPQUGUSA-N. The full InChI is InChI=1S/C21H31N5O2/c1-8-16(19(22-6)26-21(5)9-10-21)18(13(2)3)20(27)23-12-15-11-17(28-7)25-14(4)24-15/h11,26H,6,8-10,12H2,1-5,7H3,(H,23,27)/b19-16-.
What are the key properties of (3E)-N-[(6-methoxy-2-methylpyrimidin-4-yl)methyl]-3-[[(1-methylcyclopropyl)amino]-(methylideneamino)methylidene]-2-propan-2-ylidenepentanamide?
(3E)-N-[(6-methoxy-2-methylpyrimidin-4-yl)methyl]-3-[[(1-methylcyclopropyl)amino]-(methylideneamino)methylidene]-2-propan-2-ylidenepentanamide has a molecular weight of 385.51 g/mol, XLogP of 3.21, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-N-[(6-methoxy-2-methylpyrimidin-4-yl)methyl]-3-[[(1-methylcyclopropyl)amino]-(methylideneamino)methylidene]-2-propan-2-ylidenepentanamide is sourced from PubChem (CID 138666463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).