[N-[2-(1,3-benzoxazol-2-ylamino)-4-(4-chloro-1-methylpyrazol-3-yl)-6-methyl-1,4-dihydropyrimidine-5-carbonyl]carbamimidoyl] benzenecarboximidothioate

C25H22ClN9O2S — CID 140958063

IUPAC[N-[2-(1,3-benzoxazol-2-ylamino)-4-(4-chloro-1-methylpyrazol-3-yl)-6-methyl-1,4-dihydropyrimidine-5-carbonyl]carbamimidoyl] benzenecarboximidothioate
SMILES[H]/N=C(/NC(=O)C1=C(C)NC(Nc2nc3ccccc3o2)=NC1c1nn(C)cc1Cl)S/C(=N/[H])c1ccccc1
InChIInChI=1S/C25H22ClN9O2S/c1-13-18(22(36)32-23(28)38-21(27)14-8-4-3-5-9-14)20(19-15(26)12-35(2)34-19)31-24(29-13)33-25-30-16-10-6-7-11-17(16)37-25/h3-12,20,27H,1-2H3,(H2,28,32,36)(H2,29,30,31,33)/b27-21+
InChIKeyGQKNXNJWQAGRAC-SZXQPVLSSA-N
MW548.03 g/mol
LogP4.41
Rot. Bonds4

About [N-[2-(1,3-benzoxazol-2-ylamino)-4-(4-chloro-1-methylpyrazol-3-yl)-6-methyl-1,4-dihydropyrimidine-5-carbonyl]carbamimidoyl] benzenecarboximidothioate

[N-[2-(1,3-benzoxazol-2-ylamino)-4-(4-chloro-1-methylpyrazol-3-yl)-6-methyl-1,4-dihydropyrimidine-5-carbonyl]carbamimidoyl] benzenecarboximidothioate (PubChem CID 140958063) has the molecular formula C25H22ClN9O2S and a molecular weight of 548.03 g/mol. Its IUPAC name is [N-[2-(1,3-benzoxazol-2-ylamino)-4-(4-chloro-1-methylpyrazol-3-yl)-6-methyl-1,4-dihydropyrimidine-5-carbonyl]carbamimidoyl] benzenecarboximidothioate.

Molecular Properties

Compound Name[N-[2-(1,3-benzoxazol-2-ylamino)-4-(4-chloro-1-methylpyrazol-3-yl)-6-methyl-1,4-dihydropyrimidine-5-carbonyl]carbamimidoyl] benzenecarboximidothioate
PubChem CID140958063
Molecular FormulaC25H22ClN9O2S
Molecular Weight548.03 g/mol
Exact Mass547.13
IUPAC Name[N-[2-(1,3-benzoxazol-2-ylamino)-4-(4-chloro-1-methylpyrazol-3-yl)-6-methyl-1,4-dihydropyrimidine-5-carbonyl]carbamimidoyl] benzenecarboximidothioate
SMILES[H]/N=C(/NC(=O)C1=C(C)NC(Nc2nc3ccccc3o2)=NC1c1nn(C)cc1Cl)S/C(=N/[H])c1ccccc1
InChIInChI=1S/C25H22ClN9O2S/c1-13-18(22(36)32-23(28)38-21(27)14-8-4-3-5-9-14)20(19-15(26)12-35(2)34-19)31-24(29-13)33-25-30-16-10-6-7-11-17(16)37-25/h3-12,20,27H,1-2H3,(H2,28,32,36)(H2,29,30,31,33)/b27-21+
InChIKeyGQKNXNJWQAGRAC-SZXQPVLSSA-N
XLogP4.41
TPSA157.07 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.03
LogP ≤ 54.41
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [N-[2-(1,3-benzoxazol-2-ylamino)-4-(4-chloro-1-methylpyrazol-3-yl)-6-methyl-1,4-dihydropyrimidine-5-carbonyl]carbamimidoyl] benzenecarboximidothioate?
The IUPAC name of [N-[2-(1,3-benzoxazol-2-ylamino)-4-(4-chloro-1-methylpyrazol-3-yl)-6-methyl-1,4-dihydropyrimidine-5-carbonyl]carbamimidoyl] benzenecarboximidothioate (CID 140958063) is [N-[2-(1,3-benzoxazol-2-ylamino)-4-(4-chloro-1-methylpyrazol-3-yl)-6-methyl-1,4-dihydropyrimidine-5-carbonyl]carbamimidoyl] benzenecarboximidothioate.
What is the SMILES notation for [N-[2-(1,3-benzoxazol-2-ylamino)-4-(4-chloro-1-methylpyrazol-3-yl)-6-methyl-1,4-dihydropyrimidine-5-carbonyl]carbamimidoyl] benzenecarboximidothioate?
The canonical SMILES for [N-[2-(1,3-benzoxazol-2-ylamino)-4-(4-chloro-1-methylpyrazol-3-yl)-6-methyl-1,4-dihydropyrimidine-5-carbonyl]carbamimidoyl] benzenecarboximidothioate is [H]/N=C(/NC(=O)C1=C(C)NC(Nc2nc3ccccc3o2)=NC1c1nn(C)cc1Cl)S/C(=N/[H])c1ccccc1.
What is the InChIKey of [N-[2-(1,3-benzoxazol-2-ylamino)-4-(4-chloro-1-methylpyrazol-3-yl)-6-methyl-1,4-dihydropyrimidine-5-carbonyl]carbamimidoyl] benzenecarboximidothioate?
The InChIKey is GQKNXNJWQAGRAC-SZXQPVLSSA-N. The full InChI is InChI=1S/C25H22ClN9O2S/c1-13-18(22(36)32-23(28)38-21(27)14-8-4-3-5-9-14)20(19-15(26)12-35(2)34-19)31-24(29-13)33-25-30-16-10-6-7-11-17(16)37-25/h3-12,20,27H,1-2H3,(H2,28,32,36)(H2,29,30,31,33)/b27-21+.
What are the key properties of [N-[2-(1,3-benzoxazol-2-ylamino)-4-(4-chloro-1-methylpyrazol-3-yl)-6-methyl-1,4-dihydropyrimidine-5-carbonyl]carbamimidoyl] benzenecarboximidothioate?
[N-[2-(1,3-benzoxazol-2-ylamino)-4-(4-chloro-1-methylpyrazol-3-yl)-6-methyl-1,4-dihydropyrimidine-5-carbonyl]carbamimidoyl] benzenecarboximidothioate has a molecular weight of 548.03 g/mol, XLogP of 4.41, 4 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [N-[2-(1,3-benzoxazol-2-ylamino)-4-(4-chloro-1-methylpyrazol-3-yl)-6-methyl-1,4-dihydropyrimidine-5-carbonyl]carbamimidoyl] benzenecarboximidothioate is sourced from PubChem (CID 140958063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).