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

C18H18N6O5S2 — CID 135444026

IUPACN-[4-amino-6-oxo-2-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1H-pyrimidin-5-yl]-3,4-dimethoxybenzamide
SMILESCOc1ccc(C(=O)Nc2c(N)nc(SCC(=O)Nc3nccs3)[nH]c2=O)cc1OC
InChIInChI=1S/C18H18N6O5S2/c1-28-10-4-3-9(7-11(10)29-2)15(26)22-13-14(19)23-18(24-16(13)27)31-8-12(25)21-17-20-5-6-30-17/h3-7H,8H2,1-2H3,(H,22,26)(H,20,21,25)(H3,19,23,24,27)
InChIKeySKMNHPIYEBVULJ-UHFFFAOYSA-N
MW462.51 g/mol
LogP1.81
Rot. Bonds8

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

N-[4-amino-6-oxo-2-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1H-pyrimidin-5-yl]-3,4-dimethoxybenzamide (PubChem CID 135444026) has the molecular formula C18H18N6O5S2 and a molecular weight of 462.51 g/mol. Its IUPAC name is N-[4-amino-6-oxo-2-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1H-pyrimidin-5-yl]-3,4-dimethoxybenzamide.

Molecular Properties

Compound NameN-[4-amino-6-oxo-2-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1H-pyrimidin-5-yl]-3,4-dimethoxybenzamide
PubChem CID135444026
Molecular FormulaC18H18N6O5S2
Molecular Weight462.51 g/mol
Exact Mass462.08
IUPAC NameN-[4-amino-6-oxo-2-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1H-pyrimidin-5-yl]-3,4-dimethoxybenzamide
SMILESCOc1ccc(C(=O)Nc2c(N)nc(SCC(=O)Nc3nccs3)[nH]c2=O)cc1OC
InChIInChI=1S/C18H18N6O5S2/c1-28-10-4-3-9(7-11(10)29-2)15(26)22-13-14(19)23-18(24-16(13)27)31-8-12(25)21-17-20-5-6-30-17/h3-7H,8H2,1-2H3,(H,22,26)(H,20,21,25)(H3,19,23,24,27)
InChIKeySKMNHPIYEBVULJ-UHFFFAOYSA-N
XLogP1.81
TPSA161.32 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.51
LogP ≤ 51.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N-[4-amino-6-oxo-2-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1H-pyrimidin-5-yl]-3,4-dimethoxybenzamide?
The IUPAC name of N-[4-amino-6-oxo-2-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1H-pyrimidin-5-yl]-3,4-dimethoxybenzamide (CID 135444026) is N-[4-amino-6-oxo-2-[2-oxo-2-(1,3-thiazol-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-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1H-pyrimidin-5-yl]-3,4-dimethoxybenzamide?
The canonical SMILES for N-[4-amino-6-oxo-2-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1H-pyrimidin-5-yl]-3,4-dimethoxybenzamide is COc1ccc(C(=O)Nc2c(N)nc(SCC(=O)Nc3nccs3)[nH]c2=O)cc1OC.
What is the InChIKey of N-[4-amino-6-oxo-2-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1H-pyrimidin-5-yl]-3,4-dimethoxybenzamide?
The InChIKey is SKMNHPIYEBVULJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N6O5S2/c1-28-10-4-3-9(7-11(10)29-2)15(26)22-13-14(19)23-18(24-16(13)27)31-8-12(25)21-17-20-5-6-30-17/h3-7H,8H2,1-2H3,(H,22,26)(H,20,21,25)(H3,19,23,24,27).
What are the key properties of N-[4-amino-6-oxo-2-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1H-pyrimidin-5-yl]-3,4-dimethoxybenzamide?
N-[4-amino-6-oxo-2-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1H-pyrimidin-5-yl]-3,4-dimethoxybenzamide has a molecular weight of 462.51 g/mol, XLogP of 1.81, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-amino-6-oxo-2-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1H-pyrimidin-5-yl]-3,4-dimethoxybenzamide is sourced from PubChem (CID 135444026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).