2-(2-chloro-4-methoxyphenyl)-5-[[(4S)-4-ethoxy-1-(1,3-thiazol-2-yl)pyrrolidin-3-yl]amino]-6-ethyl-3-methylpyrimidin-4-one

C23H28ClN5O3S — CID 58606646

IUPAC2-(2-chloro-4-methoxyphenyl)-5-[[(4S)-4-ethoxy-1-(1,3-thiazol-2-yl)pyrrolidin-3-yl]amino]-6-ethyl-3-methylpyrimidin-4-one
SMILESCCO[C@H]1CN(c2nccs2)CC1Nc1c(CC)nc(-c2ccc(OC)cc2Cl)n(C)c1=O
InChIInChI=1S/C23H28ClN5O3S/c1-5-17-20(26-18-12-29(13-19(18)32-6-2)23-25-9-10-33-23)22(30)28(3)21(27-17)15-8-7-14(31-4)11-16(15)24/h7-11,18-19,26H,5-6,12-13H2,1-4H3/t18?,19-/m0/s1
InChIKeyABEHUGOHNMILJI-GGYWPGCISA-N
MW490.03 g/mol
LogP3.83
Rot. Bonds8

About 2-(2-chloro-4-methoxyphenyl)-5-[[(4S)-4-ethoxy-1-(1,3-thiazol-2-yl)pyrrolidin-3-yl]amino]-6-ethyl-3-methylpyrimidin-4-one

2-(2-chloro-4-methoxyphenyl)-5-[[(4S)-4-ethoxy-1-(1,3-thiazol-2-yl)pyrrolidin-3-yl]amino]-6-ethyl-3-methylpyrimidin-4-one (PubChem CID 58606646) has the molecular formula C23H28ClN5O3S and a molecular weight of 490.03 g/mol. Its IUPAC name is 2-(2-chloro-4-methoxyphenyl)-5-[[(4S)-4-ethoxy-1-(1,3-thiazol-2-yl)pyrrolidin-3-yl]amino]-6-ethyl-3-methylpyrimidin-4-one.

Molecular Properties

Compound Name2-(2-chloro-4-methoxyphenyl)-5-[[(4S)-4-ethoxy-1-(1,3-thiazol-2-yl)pyrrolidin-3-yl]amino]-6-ethyl-3-methylpyrimidin-4-one
PubChem CID58606646
Molecular FormulaC23H28ClN5O3S
Molecular Weight490.03 g/mol
Exact Mass489.16
IUPAC Name2-(2-chloro-4-methoxyphenyl)-5-[[(4S)-4-ethoxy-1-(1,3-thiazol-2-yl)pyrrolidin-3-yl]amino]-6-ethyl-3-methylpyrimidin-4-one
SMILESCCO[C@H]1CN(c2nccs2)CC1Nc1c(CC)nc(-c2ccc(OC)cc2Cl)n(C)c1=O
InChIInChI=1S/C23H28ClN5O3S/c1-5-17-20(26-18-12-29(13-19(18)32-6-2)23-25-9-10-33-23)22(30)28(3)21(27-17)15-8-7-14(31-4)11-16(15)24/h7-11,18-19,26H,5-6,12-13H2,1-4H3/t18?,19-/m0/s1
InChIKeyABEHUGOHNMILJI-GGYWPGCISA-N
XLogP3.83
TPSA81.51 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.03
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-4-methoxyphenyl)-5-[[(4S)-4-ethoxy-1-(1,3-thiazol-2-yl)pyrrolidin-3-yl]amino]-6-ethyl-3-methylpyrimidin-4-one?
The IUPAC name of 2-(2-chloro-4-methoxyphenyl)-5-[[(4S)-4-ethoxy-1-(1,3-thiazol-2-yl)pyrrolidin-3-yl]amino]-6-ethyl-3-methylpyrimidin-4-one (CID 58606646) is 2-(2-chloro-4-methoxyphenyl)-5-[[(4S)-4-ethoxy-1-(1,3-thiazol-2-yl)pyrrolidin-3-yl]amino]-6-ethyl-3-methylpyrimidin-4-one.
What is the SMILES notation for 2-(2-chloro-4-methoxyphenyl)-5-[[(4S)-4-ethoxy-1-(1,3-thiazol-2-yl)pyrrolidin-3-yl]amino]-6-ethyl-3-methylpyrimidin-4-one?
The canonical SMILES for 2-(2-chloro-4-methoxyphenyl)-5-[[(4S)-4-ethoxy-1-(1,3-thiazol-2-yl)pyrrolidin-3-yl]amino]-6-ethyl-3-methylpyrimidin-4-one is CCO[C@H]1CN(c2nccs2)CC1Nc1c(CC)nc(-c2ccc(OC)cc2Cl)n(C)c1=O.
What is the InChIKey of 2-(2-chloro-4-methoxyphenyl)-5-[[(4S)-4-ethoxy-1-(1,3-thiazol-2-yl)pyrrolidin-3-yl]amino]-6-ethyl-3-methylpyrimidin-4-one?
The InChIKey is ABEHUGOHNMILJI-GGYWPGCISA-N. The full InChI is InChI=1S/C23H28ClN5O3S/c1-5-17-20(26-18-12-29(13-19(18)32-6-2)23-25-9-10-33-23)22(30)28(3)21(27-17)15-8-7-14(31-4)11-16(15)24/h7-11,18-19,26H,5-6,12-13H2,1-4H3/t18?,19-/m0/s1.
What are the key properties of 2-(2-chloro-4-methoxyphenyl)-5-[[(4S)-4-ethoxy-1-(1,3-thiazol-2-yl)pyrrolidin-3-yl]amino]-6-ethyl-3-methylpyrimidin-4-one?
2-(2-chloro-4-methoxyphenyl)-5-[[(4S)-4-ethoxy-1-(1,3-thiazol-2-yl)pyrrolidin-3-yl]amino]-6-ethyl-3-methylpyrimidin-4-one has a molecular weight of 490.03 g/mol, XLogP of 3.83, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-4-methoxyphenyl)-5-[[(4S)-4-ethoxy-1-(1,3-thiazol-2-yl)pyrrolidin-3-yl]amino]-6-ethyl-3-methylpyrimidin-4-one is sourced from PubChem (CID 58606646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).