(6S)-2-amino-3,6-dimethyl-6-[4-(1-propylpyrazol-4-yl)thiophen-2-yl]-5H-pyrimidin-4-one

C16H21N5OS — CID 59387302

IUPAC(6S)-2-amino-3,6-dimethyl-6-[4-(1-propylpyrazol-4-yl)thiophen-2-yl]-5H-pyrimidin-4-one
SMILESCCCn1cc(-c2csc([C@]3(C)CC(=O)N(C)C(N)=N3)c2)cn1
InChIInChI=1S/C16H21N5OS/c1-4-5-21-9-12(8-18-21)11-6-13(23-10-11)16(2)7-14(22)20(3)15(17)19-16/h6,8-10H,4-5,7H2,1-3H3,(H2,17,19)/t16-/m0/s1
InChIKeyNGUPPVNPNKDJCG-INIZCTEOSA-N
MW331.45 g/mol
LogP2.41
Rot. Bonds4

About (6S)-2-amino-3,6-dimethyl-6-[4-(1-propylpyrazol-4-yl)thiophen-2-yl]-5H-pyrimidin-4-one

(6S)-2-amino-3,6-dimethyl-6-[4-(1-propylpyrazol-4-yl)thiophen-2-yl]-5H-pyrimidin-4-one (PubChem CID 59387302) has the molecular formula C16H21N5OS and a molecular weight of 331.45 g/mol. Its IUPAC name is (6S)-2-amino-3,6-dimethyl-6-[4-(1-propylpyrazol-4-yl)thiophen-2-yl]-5H-pyrimidin-4-one.

Molecular Properties

Compound Name(6S)-2-amino-3,6-dimethyl-6-[4-(1-propylpyrazol-4-yl)thiophen-2-yl]-5H-pyrimidin-4-one
PubChem CID59387302
Molecular FormulaC16H21N5OS
Molecular Weight331.45 g/mol
Exact Mass331.15
IUPAC Name(6S)-2-amino-3,6-dimethyl-6-[4-(1-propylpyrazol-4-yl)thiophen-2-yl]-5H-pyrimidin-4-one
SMILESCCCn1cc(-c2csc([C@]3(C)CC(=O)N(C)C(N)=N3)c2)cn1
InChIInChI=1S/C16H21N5OS/c1-4-5-21-9-12(8-18-21)11-6-13(23-10-11)16(2)7-14(22)20(3)15(17)19-16/h6,8-10H,4-5,7H2,1-3H3,(H2,17,19)/t16-/m0/s1
InChIKeyNGUPPVNPNKDJCG-INIZCTEOSA-N
XLogP2.41
TPSA76.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.45
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (6S)-2-amino-3,6-dimethyl-6-[4-(1-propylpyrazol-4-yl)thiophen-2-yl]-5H-pyrimidin-4-one?
The IUPAC name of (6S)-2-amino-3,6-dimethyl-6-[4-(1-propylpyrazol-4-yl)thiophen-2-yl]-5H-pyrimidin-4-one (CID 59387302) is (6S)-2-amino-3,6-dimethyl-6-[4-(1-propylpyrazol-4-yl)thiophen-2-yl]-5H-pyrimidin-4-one.
What is the SMILES notation for (6S)-2-amino-3,6-dimethyl-6-[4-(1-propylpyrazol-4-yl)thiophen-2-yl]-5H-pyrimidin-4-one?
The canonical SMILES for (6S)-2-amino-3,6-dimethyl-6-[4-(1-propylpyrazol-4-yl)thiophen-2-yl]-5H-pyrimidin-4-one is CCCn1cc(-c2csc([C@]3(C)CC(=O)N(C)C(N)=N3)c2)cn1.
What is the InChIKey of (6S)-2-amino-3,6-dimethyl-6-[4-(1-propylpyrazol-4-yl)thiophen-2-yl]-5H-pyrimidin-4-one?
The InChIKey is NGUPPVNPNKDJCG-INIZCTEOSA-N. The full InChI is InChI=1S/C16H21N5OS/c1-4-5-21-9-12(8-18-21)11-6-13(23-10-11)16(2)7-14(22)20(3)15(17)19-16/h6,8-10H,4-5,7H2,1-3H3,(H2,17,19)/t16-/m0/s1.
What are the key properties of (6S)-2-amino-3,6-dimethyl-6-[4-(1-propylpyrazol-4-yl)thiophen-2-yl]-5H-pyrimidin-4-one?
(6S)-2-amino-3,6-dimethyl-6-[4-(1-propylpyrazol-4-yl)thiophen-2-yl]-5H-pyrimidin-4-one has a molecular weight of 331.45 g/mol, XLogP of 2.41, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-2-amino-3,6-dimethyl-6-[4-(1-propylpyrazol-4-yl)thiophen-2-yl]-5H-pyrimidin-4-one is sourced from PubChem (CID 59387302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).