(4S)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-1-methyl-4-[4-(1-methylpyrazol-4-yl)thiophen-2-yl]-4,5-dihydropyrimidin-6-one

C21H21F2N5OS — CID 70142740

IUPAC(4S)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-1-methyl-4-[4-(1-methylpyrazol-4-yl)thiophen-2-yl]-4,5-dihydropyrimidin-6-one
SMILESCN1C(=O)C(c2ccc(C(C)(F)F)cc2)[C@@H](c2cc(-c3cnn(C)c3)cs2)N=C1N
InChIInChI=1S/C21H21F2N5OS/c1-21(22,23)15-6-4-12(5-7-15)17-18(26-20(24)28(3)19(17)29)16-8-13(11-30-16)14-9-25-27(2)10-14/h4-11,17-18H,1-3H3,(H2,24,26)/t17?,18-/m1/s1
InChIKeyGJTVQVBZCWSWRI-QRWMCTBCSA-N
MW429.50 g/mol
LogP3.87
Rot. Bonds4

About (4S)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-1-methyl-4-[4-(1-methylpyrazol-4-yl)thiophen-2-yl]-4,5-dihydropyrimidin-6-one

(4S)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-1-methyl-4-[4-(1-methylpyrazol-4-yl)thiophen-2-yl]-4,5-dihydropyrimidin-6-one (PubChem CID 70142740) has the molecular formula C21H21F2N5OS and a molecular weight of 429.50 g/mol. Its IUPAC name is (4S)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-1-methyl-4-[4-(1-methylpyrazol-4-yl)thiophen-2-yl]-4,5-dihydropyrimidin-6-one.

Molecular Properties

Compound Name(4S)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-1-methyl-4-[4-(1-methylpyrazol-4-yl)thiophen-2-yl]-4,5-dihydropyrimidin-6-one
PubChem CID70142740
Molecular FormulaC21H21F2N5OS
Molecular Weight429.50 g/mol
Exact Mass429.14
IUPAC Name(4S)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-1-methyl-4-[4-(1-methylpyrazol-4-yl)thiophen-2-yl]-4,5-dihydropyrimidin-6-one
SMILESCN1C(=O)C(c2ccc(C(C)(F)F)cc2)[C@@H](c2cc(-c3cnn(C)c3)cs2)N=C1N
InChIInChI=1S/C21H21F2N5OS/c1-21(22,23)15-6-4-12(5-7-15)17-18(26-20(24)28(3)19(17)29)16-8-13(11-30-16)14-9-25-27(2)10-14/h4-11,17-18H,1-3H3,(H2,24,26)/t17?,18-/m1/s1
InChIKeyGJTVQVBZCWSWRI-QRWMCTBCSA-N
XLogP3.87
TPSA76.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.50
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (4S)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-1-methyl-4-[4-(1-methylpyrazol-4-yl)thiophen-2-yl]-4,5-dihydropyrimidin-6-one?
The IUPAC name of (4S)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-1-methyl-4-[4-(1-methylpyrazol-4-yl)thiophen-2-yl]-4,5-dihydropyrimidin-6-one (CID 70142740) is (4S)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-1-methyl-4-[4-(1-methylpyrazol-4-yl)thiophen-2-yl]-4,5-dihydropyrimidin-6-one.
What is the SMILES notation for (4S)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-1-methyl-4-[4-(1-methylpyrazol-4-yl)thiophen-2-yl]-4,5-dihydropyrimidin-6-one?
The canonical SMILES for (4S)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-1-methyl-4-[4-(1-methylpyrazol-4-yl)thiophen-2-yl]-4,5-dihydropyrimidin-6-one is CN1C(=O)C(c2ccc(C(C)(F)F)cc2)[C@@H](c2cc(-c3cnn(C)c3)cs2)N=C1N.
What is the InChIKey of (4S)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-1-methyl-4-[4-(1-methylpyrazol-4-yl)thiophen-2-yl]-4,5-dihydropyrimidin-6-one?
The InChIKey is GJTVQVBZCWSWRI-QRWMCTBCSA-N. The full InChI is InChI=1S/C21H21F2N5OS/c1-21(22,23)15-6-4-12(5-7-15)17-18(26-20(24)28(3)19(17)29)16-8-13(11-30-16)14-9-25-27(2)10-14/h4-11,17-18H,1-3H3,(H2,24,26)/t17?,18-/m1/s1.
What are the key properties of (4S)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-1-methyl-4-[4-(1-methylpyrazol-4-yl)thiophen-2-yl]-4,5-dihydropyrimidin-6-one?
(4S)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-1-methyl-4-[4-(1-methylpyrazol-4-yl)thiophen-2-yl]-4,5-dihydropyrimidin-6-one has a molecular weight of 429.50 g/mol, XLogP of 3.87, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-1-methyl-4-[4-(1-methylpyrazol-4-yl)thiophen-2-yl]-4,5-dihydropyrimidin-6-one is sourced from PubChem (CID 70142740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).