(6S)-2-amino-6-[4-(3-chloro-4-propoxyphenyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one

C19H22ClN3O2S — CID 70142757

IUPAC(6S)-2-amino-6-[4-(3-chloro-4-propoxyphenyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one
SMILESCCCOc1ccc(-c2csc([C@]3(C)CC(=O)N(C)C(N)=N3)c2)cc1Cl
InChIInChI=1S/C19H22ClN3O2S/c1-4-7-25-15-6-5-12(8-14(15)20)13-9-16(26-11-13)19(2)10-17(24)23(3)18(21)22-19/h5-6,8-9,11H,4,7,10H2,1-3H3,(H2,21,22)/t19-/m0/s1
InChIKeyKUSGKOHYOZSBRT-IBGZPJMESA-N
MW391.92 g/mol
LogP4.25
Rot. Bonds5

About (6S)-2-amino-6-[4-(3-chloro-4-propoxyphenyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one

(6S)-2-amino-6-[4-(3-chloro-4-propoxyphenyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one (PubChem CID 70142757) has the molecular formula C19H22ClN3O2S and a molecular weight of 391.92 g/mol. Its IUPAC name is (6S)-2-amino-6-[4-(3-chloro-4-propoxyphenyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one.

Molecular Properties

Compound Name(6S)-2-amino-6-[4-(3-chloro-4-propoxyphenyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one
PubChem CID70142757
Molecular FormulaC19H22ClN3O2S
Molecular Weight391.92 g/mol
Exact Mass391.11
IUPAC Name(6S)-2-amino-6-[4-(3-chloro-4-propoxyphenyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one
SMILESCCCOc1ccc(-c2csc([C@]3(C)CC(=O)N(C)C(N)=N3)c2)cc1Cl
InChIInChI=1S/C19H22ClN3O2S/c1-4-7-25-15-6-5-12(8-14(15)20)13-9-16(26-11-13)19(2)10-17(24)23(3)18(21)22-19/h5-6,8-9,11H,4,7,10H2,1-3H3,(H2,21,22)/t19-/m0/s1
InChIKeyKUSGKOHYOZSBRT-IBGZPJMESA-N
XLogP4.25
TPSA67.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.92
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (6S)-2-amino-6-[4-(3-chloro-4-propoxyphenyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one?
The IUPAC name of (6S)-2-amino-6-[4-(3-chloro-4-propoxyphenyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one (CID 70142757) is (6S)-2-amino-6-[4-(3-chloro-4-propoxyphenyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one.
What is the SMILES notation for (6S)-2-amino-6-[4-(3-chloro-4-propoxyphenyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one?
The canonical SMILES for (6S)-2-amino-6-[4-(3-chloro-4-propoxyphenyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one is CCCOc1ccc(-c2csc([C@]3(C)CC(=O)N(C)C(N)=N3)c2)cc1Cl.
What is the InChIKey of (6S)-2-amino-6-[4-(3-chloro-4-propoxyphenyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one?
The InChIKey is KUSGKOHYOZSBRT-IBGZPJMESA-N. The full InChI is InChI=1S/C19H22ClN3O2S/c1-4-7-25-15-6-5-12(8-14(15)20)13-9-16(26-11-13)19(2)10-17(24)23(3)18(21)22-19/h5-6,8-9,11H,4,7,10H2,1-3H3,(H2,21,22)/t19-/m0/s1.
What are the key properties of (6S)-2-amino-6-[4-(3-chloro-4-propoxyphenyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one?
(6S)-2-amino-6-[4-(3-chloro-4-propoxyphenyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one has a molecular weight of 391.92 g/mol, XLogP of 4.25, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-2-amino-6-[4-(3-chloro-4-propoxyphenyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one is sourced from PubChem (CID 70142757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).