N-[(3S)-1-[2-(4-chloro-3-hydroxyanilino)-6-propylpyrimidin-4-yl]pyrrolidin-3-yl]acetamide;hydrochloride

C19H25Cl2N5O2 — CID 121332116

IUPACN-[(3S)-1-[2-(4-chloro-3-hydroxyanilino)-6-propylpyrimidin-4-yl]pyrrolidin-3-yl]acetamide;hydrochloride
SMILESCCCc1cc(N2CC[C@H](NC(C)=O)C2)nc(Nc2ccc(Cl)c(O)c2)n1.Cl
InChIInChI=1S/C19H24ClN5O2.ClH/c1-3-4-13-10-18(25-8-7-15(11-25)21-12(2)26)24-19(22-13)23-14-5-6-16(20)17(27)9-14;/h5-6,9-10,15,27H,3-4,7-8,11H2,1-2H3,(H,21,26)(H,22,23,24);1H/t15-;/m0./s1
InChIKeyPHBOBHIYJDLISB-RSAXXLAASA-N
MW426.35 g/mol
LogP3.67
Rot. Bonds6

About N-[(3S)-1-[2-(4-chloro-3-hydroxyanilino)-6-propylpyrimidin-4-yl]pyrrolidin-3-yl]acetamide;hydrochloride

N-[(3S)-1-[2-(4-chloro-3-hydroxyanilino)-6-propylpyrimidin-4-yl]pyrrolidin-3-yl]acetamide;hydrochloride (PubChem CID 121332116) has the molecular formula C19H25Cl2N5O2 and a molecular weight of 426.35 g/mol. Its IUPAC name is N-[(3S)-1-[2-(4-chloro-3-hydroxyanilino)-6-propylpyrimidin-4-yl]pyrrolidin-3-yl]acetamide;hydrochloride.

Molecular Properties

Compound NameN-[(3S)-1-[2-(4-chloro-3-hydroxyanilino)-6-propylpyrimidin-4-yl]pyrrolidin-3-yl]acetamide;hydrochloride
PubChem CID121332116
Molecular FormulaC19H25Cl2N5O2
Molecular Weight426.35 g/mol
Exact Mass425.14
IUPAC NameN-[(3S)-1-[2-(4-chloro-3-hydroxyanilino)-6-propylpyrimidin-4-yl]pyrrolidin-3-yl]acetamide;hydrochloride
SMILESCCCc1cc(N2CC[C@H](NC(C)=O)C2)nc(Nc2ccc(Cl)c(O)c2)n1.Cl
InChIInChI=1S/C19H24ClN5O2.ClH/c1-3-4-13-10-18(25-8-7-15(11-25)21-12(2)26)24-19(22-13)23-14-5-6-16(20)17(27)9-14;/h5-6,9-10,15,27H,3-4,7-8,11H2,1-2H3,(H,21,26)(H,22,23,24);1H/t15-;/m0./s1
InChIKeyPHBOBHIYJDLISB-RSAXXLAASA-N
XLogP3.67
TPSA90.38 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.35
LogP ≤ 53.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-[2-(4-chloro-3-hydroxyanilino)-6-propylpyrimidin-4-yl]pyrrolidin-3-yl]acetamide;hydrochloride?
The IUPAC name of N-[(3S)-1-[2-(4-chloro-3-hydroxyanilino)-6-propylpyrimidin-4-yl]pyrrolidin-3-yl]acetamide;hydrochloride (CID 121332116) is N-[(3S)-1-[2-(4-chloro-3-hydroxyanilino)-6-propylpyrimidin-4-yl]pyrrolidin-3-yl]acetamide;hydrochloride.
What is the SMILES notation for N-[(3S)-1-[2-(4-chloro-3-hydroxyanilino)-6-propylpyrimidin-4-yl]pyrrolidin-3-yl]acetamide;hydrochloride?
The canonical SMILES for N-[(3S)-1-[2-(4-chloro-3-hydroxyanilino)-6-propylpyrimidin-4-yl]pyrrolidin-3-yl]acetamide;hydrochloride is CCCc1cc(N2CC[C@H](NC(C)=O)C2)nc(Nc2ccc(Cl)c(O)c2)n1.Cl.
What is the InChIKey of N-[(3S)-1-[2-(4-chloro-3-hydroxyanilino)-6-propylpyrimidin-4-yl]pyrrolidin-3-yl]acetamide;hydrochloride?
The InChIKey is PHBOBHIYJDLISB-RSAXXLAASA-N. The full InChI is InChI=1S/C19H24ClN5O2.ClH/c1-3-4-13-10-18(25-8-7-15(11-25)21-12(2)26)24-19(22-13)23-14-5-6-16(20)17(27)9-14;/h5-6,9-10,15,27H,3-4,7-8,11H2,1-2H3,(H,21,26)(H,22,23,24);1H/t15-;/m0./s1.
What are the key properties of N-[(3S)-1-[2-(4-chloro-3-hydroxyanilino)-6-propylpyrimidin-4-yl]pyrrolidin-3-yl]acetamide;hydrochloride?
N-[(3S)-1-[2-(4-chloro-3-hydroxyanilino)-6-propylpyrimidin-4-yl]pyrrolidin-3-yl]acetamide;hydrochloride has a molecular weight of 426.35 g/mol, XLogP of 3.67, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1-[2-(4-chloro-3-hydroxyanilino)-6-propylpyrimidin-4-yl]pyrrolidin-3-yl]acetamide;hydrochloride is sourced from PubChem (CID 121332116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).