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

C22H29N5O5S — CID 135449173

IUPACN-[4-amino-2-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]-3,4-dimethoxybenzamide
SMILESCCC1CCCCN1C(=O)CSc1nc(N)c(NC(=O)c2ccc(OC)c(OC)c2)c(=O)[nH]1
InChIInChI=1S/C22H29N5O5S/c1-4-14-7-5-6-10-27(14)17(28)12-33-22-25-19(23)18(21(30)26-22)24-20(29)13-8-9-15(31-2)16(11-13)32-3/h8-9,11,14H,4-7,10,12H2,1-3H3,(H,24,29)(H3,23,25,26,30)
InChIKeyCJXXZJBDASRIRO-UHFFFAOYSA-N
MW475.57 g/mol
LogP2.50
Rot. Bonds8

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

N-[4-amino-2-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]-3,4-dimethoxybenzamide (PubChem CID 135449173) has the molecular formula C22H29N5O5S and a molecular weight of 475.57 g/mol. Its IUPAC name is N-[4-amino-2-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]-3,4-dimethoxybenzamide.

Molecular Properties

Compound NameN-[4-amino-2-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]-3,4-dimethoxybenzamide
PubChem CID135449173
Molecular FormulaC22H29N5O5S
Molecular Weight475.57 g/mol
Exact Mass475.19
IUPAC NameN-[4-amino-2-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]-3,4-dimethoxybenzamide
SMILESCCC1CCCCN1C(=O)CSc1nc(N)c(NC(=O)c2ccc(OC)c(OC)c2)c(=O)[nH]1
InChIInChI=1S/C22H29N5O5S/c1-4-14-7-5-6-10-27(14)17(28)12-33-22-25-19(23)18(21(30)26-22)24-20(29)13-8-9-15(31-2)16(11-13)32-3/h8-9,11,14H,4-7,10,12H2,1-3H3,(H,24,29)(H3,23,25,26,30)
InChIKeyCJXXZJBDASRIRO-UHFFFAOYSA-N
XLogP2.50
TPSA139.64 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.57
LogP ≤ 52.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[4-amino-2-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]-3,4-dimethoxybenzamide?
The IUPAC name of N-[4-amino-2-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]-3,4-dimethoxybenzamide (CID 135449173) is N-[4-amino-2-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]-3,4-dimethoxybenzamide.
What is the SMILES notation for N-[4-amino-2-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]-3,4-dimethoxybenzamide?
The canonical SMILES for N-[4-amino-2-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]-3,4-dimethoxybenzamide is CCC1CCCCN1C(=O)CSc1nc(N)c(NC(=O)c2ccc(OC)c(OC)c2)c(=O)[nH]1.
What is the InChIKey of N-[4-amino-2-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]-3,4-dimethoxybenzamide?
The InChIKey is CJXXZJBDASRIRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O5S/c1-4-14-7-5-6-10-27(14)17(28)12-33-22-25-19(23)18(21(30)26-22)24-20(29)13-8-9-15(31-2)16(11-13)32-3/h8-9,11,14H,4-7,10,12H2,1-3H3,(H,24,29)(H3,23,25,26,30).
What are the key properties of N-[4-amino-2-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]-3,4-dimethoxybenzamide?
N-[4-amino-2-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]-3,4-dimethoxybenzamide has a molecular weight of 475.57 g/mol, XLogP of 2.50, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-amino-2-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]-3,4-dimethoxybenzamide is sourced from PubChem (CID 135449173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).