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

C20H31N5O2 — CID 138666479

IUPACN-[(6-methoxypyrimidin-4-yl)methyl]-N,3-dimethyl-2-[(Z)-1-(methylamino)-1-[(1-methylcyclopropyl)amino]prop-1-en-2-yl]but-2-enamide
SMILESCN/C(NC1(C)CC1)=C(\C)C(C(=O)N(C)Cc1cc(OC)ncn1)=C(C)C
InChIInChI=1S/C20H31N5O2/c1-13(2)17(14(3)18(21-5)24-20(4)8-9-20)19(26)25(6)11-15-10-16(27-7)23-12-22-15/h10,12,21,24H,8-9,11H2,1-7H3/b18-14-
InChIKeyIXRYMHUAOQZQOG-JXAWBTAJSA-N
MW373.50 g/mol
LogP2.37
Rot. Bonds8

About 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

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 (PubChem CID 138666479) has the molecular formula C20H31N5O2 and a molecular weight of 373.50 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(6-methoxypyrimidin-4-yl)methyl]-N,3-dimethyl-2-[(Z)-1-(methylamino)-1-[(1-methylcyclopropyl)amino]prop-1-en-2-yl]but-2-enamide
PubChem CID138666479
Molecular FormulaC20H31N5O2
Molecular Weight373.50 g/mol
Exact Mass373.25
IUPAC NameN-[(6-methoxypyrimidin-4-yl)methyl]-N,3-dimethyl-2-[(Z)-1-(methylamino)-1-[(1-methylcyclopropyl)amino]prop-1-en-2-yl]but-2-enamide
SMILESCN/C(NC1(C)CC1)=C(\C)C(C(=O)N(C)Cc1cc(OC)ncn1)=C(C)C
InChIInChI=1S/C20H31N5O2/c1-13(2)17(14(3)18(21-5)24-20(4)8-9-20)19(26)25(6)11-15-10-16(27-7)23-12-22-15/h10,12,21,24H,8-9,11H2,1-7H3/b18-14-
InChIKeyIXRYMHUAOQZQOG-JXAWBTAJSA-N
XLogP2.37
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.50
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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
2-(dimethylamino)-N-ethyl-6-methoxypyrimidine-4-carboxamide
CID 122180007
N-[[(2R)-1-cyclopropylpiperidin-2-yl]methyl]-6-methoxypyrimidine-4-carboxamide
CID 164635280
1-[4-(fluoromethoxy)-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 138665449
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-[(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN/C(NC1(C)CC1)=C(\C)C(C(=O)N(C)Cc1cc(OC)ncn1)=C(C)C.
What is the InChIKey of 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?
The InChIKey is IXRYMHUAOQZQOG-JXAWBTAJSA-N. The full InChI is InChI=1S/C20H31N5O2/c1-13(2)17(14(3)18(21-5)24-20(4)8-9-20)19(26)25(6)11-15-10-16(27-7)23-12-22-15/h10,12,21,24H,8-9,11H2,1-7H3/b18-14-.
What are the key properties of 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?
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 has a molecular weight of 373.50 g/mol, XLogP of 2.37, 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]-N,3-dimethyl-2-[(Z)-1-(methylamino)-1-[(1-methylcyclopropyl)amino]prop-1-en-2-yl]but-2-enamide is sourced from PubChem (CID 138666479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).