2-[1-(3,4-dimethoxyphenyl)sulfanylpiperidin-3-yl]-4-(heptan-3-ylamino)-5-methanimidoyl-1H-pyrimidin-6-one

C25H37N5O3S — CID 143667665

IUPAC2-[1-(3,4-dimethoxyphenyl)sulfanylpiperidin-3-yl]-4-(heptan-3-ylamino)-5-methanimidoyl-1H-pyrimidin-6-one
SMILES[H]/N=C/c1c(NC(CC)CCCC)nc(C2CCCN(Sc3ccc(OC)c(OC)c3)C2)[nH]c1=O
InChIInChI=1S/C25H37N5O3S/c1-5-7-10-18(6-2)27-24-20(15-26)25(31)29-23(28-24)17-9-8-13-30(16-17)34-19-11-12-21(32-3)22(14-19)33-4/h11-12,14-15,17-18,26H,5-10,13,16H2,1-4H3,(H2,27,28,29,31)/b26-15+
InChIKeyFZEXDWHWNBNIQT-CVKSISIWSA-N
MW487.67 g/mol
LogP5.05
Rot. Bonds12

About 2-[1-(3,4-dimethoxyphenyl)sulfanylpiperidin-3-yl]-4-(heptan-3-ylamino)-5-methanimidoyl-1H-pyrimidin-6-one

2-[1-(3,4-dimethoxyphenyl)sulfanylpiperidin-3-yl]-4-(heptan-3-ylamino)-5-methanimidoyl-1H-pyrimidin-6-one (PubChem CID 143667665) has the molecular formula C25H37N5O3S and a molecular weight of 487.67 g/mol. Its IUPAC name is 2-[1-(3,4-dimethoxyphenyl)sulfanylpiperidin-3-yl]-4-(heptan-3-ylamino)-5-methanimidoyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[1-(3,4-dimethoxyphenyl)sulfanylpiperidin-3-yl]-4-(heptan-3-ylamino)-5-methanimidoyl-1H-pyrimidin-6-one
PubChem CID143667665
Molecular FormulaC25H37N5O3S
Molecular Weight487.67 g/mol
Exact Mass487.26
IUPAC Name2-[1-(3,4-dimethoxyphenyl)sulfanylpiperidin-3-yl]-4-(heptan-3-ylamino)-5-methanimidoyl-1H-pyrimidin-6-one
SMILES[H]/N=C/c1c(NC(CC)CCCC)nc(C2CCCN(Sc3ccc(OC)c(OC)c3)C2)[nH]c1=O
InChIInChI=1S/C25H37N5O3S/c1-5-7-10-18(6-2)27-24-20(15-26)25(31)29-23(28-24)17-9-8-13-30(16-17)34-19-11-12-21(32-3)22(14-19)33-4/h11-12,14-15,17-18,26H,5-10,13,16H2,1-4H3,(H2,27,28,29,31)/b26-15+
InChIKeyFZEXDWHWNBNIQT-CVKSISIWSA-N
XLogP5.05
TPSA103.33 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.67
LogP ≤ 55.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(3,4-dimethoxyphenyl)sulfanylpiperidin-3-yl]-4-(heptan-3-ylamino)-5-methanimidoyl-1H-pyrimidin-6-one?
The IUPAC name of 2-[1-(3,4-dimethoxyphenyl)sulfanylpiperidin-3-yl]-4-(heptan-3-ylamino)-5-methanimidoyl-1H-pyrimidin-6-one (CID 143667665) is 2-[1-(3,4-dimethoxyphenyl)sulfanylpiperidin-3-yl]-4-(heptan-3-ylamino)-5-methanimidoyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[1-(3,4-dimethoxyphenyl)sulfanylpiperidin-3-yl]-4-(heptan-3-ylamino)-5-methanimidoyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-[1-(3,4-dimethoxyphenyl)sulfanylpiperidin-3-yl]-4-(heptan-3-ylamino)-5-methanimidoyl-1H-pyrimidin-6-one is [H]/N=C/c1c(NC(CC)CCCC)nc(C2CCCN(Sc3ccc(OC)c(OC)c3)C2)[nH]c1=O.
What is the InChIKey of 2-[1-(3,4-dimethoxyphenyl)sulfanylpiperidin-3-yl]-4-(heptan-3-ylamino)-5-methanimidoyl-1H-pyrimidin-6-one?
The InChIKey is FZEXDWHWNBNIQT-CVKSISIWSA-N. The full InChI is InChI=1S/C25H37N5O3S/c1-5-7-10-18(6-2)27-24-20(15-26)25(31)29-23(28-24)17-9-8-13-30(16-17)34-19-11-12-21(32-3)22(14-19)33-4/h11-12,14-15,17-18,26H,5-10,13,16H2,1-4H3,(H2,27,28,29,31)/b26-15+.
What are the key properties of 2-[1-(3,4-dimethoxyphenyl)sulfanylpiperidin-3-yl]-4-(heptan-3-ylamino)-5-methanimidoyl-1H-pyrimidin-6-one?
2-[1-(3,4-dimethoxyphenyl)sulfanylpiperidin-3-yl]-4-(heptan-3-ylamino)-5-methanimidoyl-1H-pyrimidin-6-one has a molecular weight of 487.67 g/mol, XLogP of 5.05, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3,4-dimethoxyphenyl)sulfanylpiperidin-3-yl]-4-(heptan-3-ylamino)-5-methanimidoyl-1H-pyrimidin-6-one is sourced from PubChem (CID 143667665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).