N-[4-amino-6-oxo-2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanyl-1H-pyrimidin-5-yl]-3,4-dimethoxybenzamide

C18H23N5O5S — CID 136507560

IUPACN-[4-amino-6-oxo-2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanyl-1H-pyrimidin-5-yl]-3,4-dimethoxybenzamide
SMILESCOc1ccc(C(=O)Nc2c(N)nc(SCC(=O)NC(C)C)[nH]c2=O)cc1OC
InChIInChI=1S/C18H23N5O5S/c1-9(2)20-13(24)8-29-18-22-15(19)14(17(26)23-18)21-16(25)10-5-6-11(27-3)12(7-10)28-4/h5-7,9H,8H2,1-4H3,(H,20,24)(H,21,25)(H3,19,22,23,26)
InChIKeyGNYFMVOPXSQXMN-UHFFFAOYSA-N
MW421.48 g/mol
LogP1.24
Rot. Bonds8

About N-[4-amino-6-oxo-2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanyl-1H-pyrimidin-5-yl]-3,4-dimethoxybenzamide

N-[4-amino-6-oxo-2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanyl-1H-pyrimidin-5-yl]-3,4-dimethoxybenzamide (PubChem CID 136507560) has the molecular formula C18H23N5O5S and a molecular weight of 421.48 g/mol. Its IUPAC name is N-[4-amino-6-oxo-2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanyl-1H-pyrimidin-5-yl]-3,4-dimethoxybenzamide.

Molecular Properties

Compound NameN-[4-amino-6-oxo-2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanyl-1H-pyrimidin-5-yl]-3,4-dimethoxybenzamide
PubChem CID136507560
Molecular FormulaC18H23N5O5S
Molecular Weight421.48 g/mol
Exact Mass421.14
IUPAC NameN-[4-amino-6-oxo-2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanyl-1H-pyrimidin-5-yl]-3,4-dimethoxybenzamide
SMILESCOc1ccc(C(=O)Nc2c(N)nc(SCC(=O)NC(C)C)[nH]c2=O)cc1OC
InChIInChI=1S/C18H23N5O5S/c1-9(2)20-13(24)8-29-18-22-15(19)14(17(26)23-18)21-16(25)10-5-6-11(27-3)12(7-10)28-4/h5-7,9H,8H2,1-4H3,(H,20,24)(H,21,25)(H3,19,22,23,26)
InChIKeyGNYFMVOPXSQXMN-UHFFFAOYSA-N
XLogP1.24
TPSA148.43 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.48
LogP ≤ 51.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[4-amino-6-oxo-2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanyl-1H-pyrimidin-5-yl]-3,4-dimethoxybenzamide?
The IUPAC name of N-[4-amino-6-oxo-2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanyl-1H-pyrimidin-5-yl]-3,4-dimethoxybenzamide (CID 136507560) is N-[4-amino-6-oxo-2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanyl-1H-pyrimidin-5-yl]-3,4-dimethoxybenzamide.
What is the SMILES notation for N-[4-amino-6-oxo-2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanyl-1H-pyrimidin-5-yl]-3,4-dimethoxybenzamide?
The canonical SMILES for N-[4-amino-6-oxo-2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanyl-1H-pyrimidin-5-yl]-3,4-dimethoxybenzamide is COc1ccc(C(=O)Nc2c(N)nc(SCC(=O)NC(C)C)[nH]c2=O)cc1OC.
What is the InChIKey of N-[4-amino-6-oxo-2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanyl-1H-pyrimidin-5-yl]-3,4-dimethoxybenzamide?
The InChIKey is GNYFMVOPXSQXMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5O5S/c1-9(2)20-13(24)8-29-18-22-15(19)14(17(26)23-18)21-16(25)10-5-6-11(27-3)12(7-10)28-4/h5-7,9H,8H2,1-4H3,(H,20,24)(H,21,25)(H3,19,22,23,26).
What are the key properties of N-[4-amino-6-oxo-2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanyl-1H-pyrimidin-5-yl]-3,4-dimethoxybenzamide?
N-[4-amino-6-oxo-2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanyl-1H-pyrimidin-5-yl]-3,4-dimethoxybenzamide has a molecular weight of 421.48 g/mol, XLogP of 1.24, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-amino-6-oxo-2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanyl-1H-pyrimidin-5-yl]-3,4-dimethoxybenzamide is sourced from PubChem (CID 136507560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).