(4S)-6-methyl-4-(4-phenylmethoxyphenyl)-N-pyridin-2-yl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide

C24H22N4O2S — CID 1034010

IUPAC(4S)-6-methyl-4-(4-phenylmethoxyphenyl)-N-pyridin-2-yl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
SMILESCC1=C(C(=O)Nc2ccccn2)[C@H](c2ccc(OCc3ccccc3)cc2)NC(=S)N1
InChIInChI=1S/C24H22N4O2S/c1-16-21(23(29)27-20-9-5-6-14-25-20)22(28-24(31)26-16)18-10-12-19(13-11-18)30-15-17-7-3-2-4-8-17/h2-14,22H,15H2,1H3,(H,25,27,29)(H2,26,28,31)/t22-/m0/s1
InChIKeyRXKBBWPRFAHVND-QFIPXVFZSA-N
MW430.53 g/mol
LogP4.09
Rot. Bonds6

About (4S)-6-methyl-4-(4-phenylmethoxyphenyl)-N-pyridin-2-yl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide

(4S)-6-methyl-4-(4-phenylmethoxyphenyl)-N-pyridin-2-yl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide (PubChem CID 1034010) has the molecular formula C24H22N4O2S and a molecular weight of 430.53 g/mol. Its IUPAC name is (4S)-6-methyl-4-(4-phenylmethoxyphenyl)-N-pyridin-2-yl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide.

Molecular Properties

Compound Name(4S)-6-methyl-4-(4-phenylmethoxyphenyl)-N-pyridin-2-yl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
PubChem CID1034010
Molecular FormulaC24H22N4O2S
Molecular Weight430.53 g/mol
Exact Mass430.15
IUPAC Name(4S)-6-methyl-4-(4-phenylmethoxyphenyl)-N-pyridin-2-yl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
SMILESCC1=C(C(=O)Nc2ccccn2)[C@H](c2ccc(OCc3ccccc3)cc2)NC(=S)N1
InChIInChI=1S/C24H22N4O2S/c1-16-21(23(29)27-20-9-5-6-14-25-20)22(28-24(31)26-16)18-10-12-19(13-11-18)30-15-17-7-3-2-4-8-17/h2-14,22H,15H2,1H3,(H,25,27,29)(H2,26,28,31)/t22-/m0/s1
InChIKeyRXKBBWPRFAHVND-QFIPXVFZSA-N
XLogP4.09
TPSA75.28 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.53
LogP ≤ 54.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

6-methyl-4-phenyl-N-pyridin-2-yl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 3295721
N-(1,3-benzothiazol-2-yl)-6-methyl-4-(4-phenylmethoxyphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 118733020
acetic acid;pentakis(prop-2-enyl 6-methyl-4-(4-phenylmethoxyphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate)
CID 163330323
(4S)-6-methyl-N-pyridin-2-yl-2-sulfanylidene-4-(2,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 1192731
6-methyl-4-(4-pentoxyphenyl)-N-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 3729149
4-(4-chlorophenyl)-6-methyl-2-oxo-N-pyridin-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 23935403
benzyl (4R)-6-methyl-4-(4-propoxyphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7414774
(4R)-4-(2,3-dimethoxyphenyl)-6-methyl-N-pyridin-2-yl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 6551896
(4R)-N-(4-ethoxyphenyl)-4-(4-hydroxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 6967864
(4S)-4-[4-[(4-chlorophenyl)methoxy]phenyl]-N,N,6-trimethyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 8872254
4-(4-hydroxyphenyl)-6-methyl-N-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 2878532
N-benzyl-4-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 2973751

Frequently Asked Questions

What is the IUPAC name of (4S)-6-methyl-4-(4-phenylmethoxyphenyl)-N-pyridin-2-yl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide?
The IUPAC name of (4S)-6-methyl-4-(4-phenylmethoxyphenyl)-N-pyridin-2-yl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide (CID 1034010) is (4S)-6-methyl-4-(4-phenylmethoxyphenyl)-N-pyridin-2-yl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide.
What is the SMILES notation for (4S)-6-methyl-4-(4-phenylmethoxyphenyl)-N-pyridin-2-yl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide?
The canonical SMILES for (4S)-6-methyl-4-(4-phenylmethoxyphenyl)-N-pyridin-2-yl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide is CC1=C(C(=O)Nc2ccccn2)[C@H](c2ccc(OCc3ccccc3)cc2)NC(=S)N1.
What is the InChIKey of (4S)-6-methyl-4-(4-phenylmethoxyphenyl)-N-pyridin-2-yl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide?
The InChIKey is RXKBBWPRFAHVND-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H22N4O2S/c1-16-21(23(29)27-20-9-5-6-14-25-20)22(28-24(31)26-16)18-10-12-19(13-11-18)30-15-17-7-3-2-4-8-17/h2-14,22H,15H2,1H3,(H,25,27,29)(H2,26,28,31)/t22-/m0/s1.
What are the key properties of (4S)-6-methyl-4-(4-phenylmethoxyphenyl)-N-pyridin-2-yl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide?
(4S)-6-methyl-4-(4-phenylmethoxyphenyl)-N-pyridin-2-yl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide has a molecular weight of 430.53 g/mol, XLogP of 4.09, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-6-methyl-4-(4-phenylmethoxyphenyl)-N-pyridin-2-yl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide is sourced from PubChem (CID 1034010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).