2-[cyclohexylmethyl-[(3,4-dichlorophenyl)methyl]amino]-5-(dimethylamino)-4-pent-1-en-2-yl-1H-pyrimidin-6-one

C25H34Cl2N4O — CID 143813483

IUPAC2-[cyclohexylmethyl-[(3,4-dichlorophenyl)methyl]amino]-5-(dimethylamino)-4-pent-1-en-2-yl-1H-pyrimidin-6-one
SMILESC=C(CCC)c1nc(N(Cc2ccc(Cl)c(Cl)c2)CC2CCCCC2)[nH]c(=O)c1N(C)C
InChIInChI=1S/C25H34Cl2N4O/c1-5-9-17(2)22-23(30(3)4)24(32)29-25(28-22)31(15-18-10-7-6-8-11-18)16-19-12-13-20(26)21(27)14-19/h12-14,18H,2,5-11,15-16H2,1,3-4H3,(H,28,29,32)
InChIKeyBGOJOWAPPVKJKJ-UHFFFAOYSA-N
MW477.48 g/mol
LogP6.54
Rot. Bonds9

About 2-[cyclohexylmethyl-[(3,4-dichlorophenyl)methyl]amino]-5-(dimethylamino)-4-pent-1-en-2-yl-1H-pyrimidin-6-one

2-[cyclohexylmethyl-[(3,4-dichlorophenyl)methyl]amino]-5-(dimethylamino)-4-pent-1-en-2-yl-1H-pyrimidin-6-one (PubChem CID 143813483) has the molecular formula C25H34Cl2N4O and a molecular weight of 477.48 g/mol. Its IUPAC name is 2-[cyclohexylmethyl-[(3,4-dichlorophenyl)methyl]amino]-5-(dimethylamino)-4-pent-1-en-2-yl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[cyclohexylmethyl-[(3,4-dichlorophenyl)methyl]amino]-5-(dimethylamino)-4-pent-1-en-2-yl-1H-pyrimidin-6-one
PubChem CID143813483
Molecular FormulaC25H34Cl2N4O
Molecular Weight477.48 g/mol
Exact Mass476.21
IUPAC Name2-[cyclohexylmethyl-[(3,4-dichlorophenyl)methyl]amino]-5-(dimethylamino)-4-pent-1-en-2-yl-1H-pyrimidin-6-one
SMILESC=C(CCC)c1nc(N(Cc2ccc(Cl)c(Cl)c2)CC2CCCCC2)[nH]c(=O)c1N(C)C
InChIInChI=1S/C25H34Cl2N4O/c1-5-9-17(2)22-23(30(3)4)24(32)29-25(28-22)31(15-18-10-7-6-8-11-18)16-19-12-13-20(26)21(27)14-19/h12-14,18H,2,5-11,15-16H2,1,3-4H3,(H,28,29,32)
InChIKeyBGOJOWAPPVKJKJ-UHFFFAOYSA-N
XLogP6.54
TPSA52.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.48
LogP ≤ 56.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[cyclohexylmethyl-[(3,4-dichlorophenyl)methyl]amino]-5-(dimethylamino)-4-pent-1-en-2-yl-1H-pyrimidin-6-one?
The IUPAC name of 2-[cyclohexylmethyl-[(3,4-dichlorophenyl)methyl]amino]-5-(dimethylamino)-4-pent-1-en-2-yl-1H-pyrimidin-6-one (CID 143813483) is 2-[cyclohexylmethyl-[(3,4-dichlorophenyl)methyl]amino]-5-(dimethylamino)-4-pent-1-en-2-yl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[cyclohexylmethyl-[(3,4-dichlorophenyl)methyl]amino]-5-(dimethylamino)-4-pent-1-en-2-yl-1H-pyrimidin-6-one?
The canonical SMILES for 2-[cyclohexylmethyl-[(3,4-dichlorophenyl)methyl]amino]-5-(dimethylamino)-4-pent-1-en-2-yl-1H-pyrimidin-6-one is C=C(CCC)c1nc(N(Cc2ccc(Cl)c(Cl)c2)CC2CCCCC2)[nH]c(=O)c1N(C)C.
What is the InChIKey of 2-[cyclohexylmethyl-[(3,4-dichlorophenyl)methyl]amino]-5-(dimethylamino)-4-pent-1-en-2-yl-1H-pyrimidin-6-one?
The InChIKey is BGOJOWAPPVKJKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34Cl2N4O/c1-5-9-17(2)22-23(30(3)4)24(32)29-25(28-22)31(15-18-10-7-6-8-11-18)16-19-12-13-20(26)21(27)14-19/h12-14,18H,2,5-11,15-16H2,1,3-4H3,(H,28,29,32).
What are the key properties of 2-[cyclohexylmethyl-[(3,4-dichlorophenyl)methyl]amino]-5-(dimethylamino)-4-pent-1-en-2-yl-1H-pyrimidin-6-one?
2-[cyclohexylmethyl-[(3,4-dichlorophenyl)methyl]amino]-5-(dimethylamino)-4-pent-1-en-2-yl-1H-pyrimidin-6-one has a molecular weight of 477.48 g/mol, XLogP of 6.54, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyclohexylmethyl-[(3,4-dichlorophenyl)methyl]amino]-5-(dimethylamino)-4-pent-1-en-2-yl-1H-pyrimidin-6-one is sourced from PubChem (CID 143813483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).