2-(1,3-benzoxazol-2-ylamino)-4-(2-chlorophenyl)-N-[4-[hydroxy-(methylidene-λ4-sulfanylidene)methyl]-2-pyridinyl]-6-methyl-1,4-dihydropyrimidine-5-carboxamide

C26H21ClN6O3S — CID 166811599

IUPAC2-(1,3-benzoxazol-2-ylamino)-4-(2-chlorophenyl)-N-[4-[hydroxy-(methylidene-λ4-sulfanylidene)methyl]-2-pyridinyl]-6-methyl-1,4-dihydropyrimidine-5-carboxamide
SMILESC=S=C(O)c1ccnc(NC(=O)C2=C(C)NC(Nc3nc4ccccc4o3)=NC2c2ccccc2Cl)c1
InChIInChI=1S/C26H21ClN6O3S/c1-14-21(23(34)31-20-13-15(11-12-28-20)24(35)37-2)22(16-7-3-4-8-17(16)27)32-25(29-14)33-26-30-18-9-5-6-10-19(18)36-26/h3-13,22,35H,2H2,1H3,(H,28,31,34)(H2,29,30,32,33)
InChIKeyKUHGRJKYFBSGEB-UHFFFAOYSA-N
MW533.01 g/mol
LogP5.10
Rot. Bonds5

About 2-(1,3-benzoxazol-2-ylamino)-4-(2-chlorophenyl)-N-[4-[hydroxy-(methylidene-λ4-sulfanylidene)methyl]-2-pyridinyl]-6-methyl-1,4-dihydropyrimidine-5-carboxamide

2-(1,3-benzoxazol-2-ylamino)-4-(2-chlorophenyl)-N-[4-[hydroxy-(methylidene-λ4-sulfanylidene)methyl]-2-pyridinyl]-6-methyl-1,4-dihydropyrimidine-5-carboxamide (PubChem CID 166811599) has the molecular formula C26H21ClN6O3S and a molecular weight of 533.01 g/mol. Its IUPAC name is 2-(1,3-benzoxazol-2-ylamino)-4-(2-chlorophenyl)-N-[4-[hydroxy-(methylidene-λ4-sulfanylidene)methyl]-2-pyridinyl]-6-methyl-1,4-dihydropyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-(1,3-benzoxazol-2-ylamino)-4-(2-chlorophenyl)-N-[4-[hydroxy-(methylidene-λ4-sulfanylidene)methyl]-2-pyridinyl]-6-methyl-1,4-dihydropyrimidine-5-carboxamide
PubChem CID166811599
Molecular FormulaC26H21ClN6O3S
Molecular Weight533.01 g/mol
Exact Mass532.11
IUPAC Name2-(1,3-benzoxazol-2-ylamino)-4-(2-chlorophenyl)-N-[4-[hydroxy-(methylidene-λ4-sulfanylidene)methyl]-2-pyridinyl]-6-methyl-1,4-dihydropyrimidine-5-carboxamide
SMILESC=S=C(O)c1ccnc(NC(=O)C2=C(C)NC(Nc3nc4ccccc4o3)=NC2c2ccccc2Cl)c1
InChIInChI=1S/C26H21ClN6O3S/c1-14-21(23(34)31-20-13-15(11-12-28-20)24(35)37-2)22(16-7-3-4-8-17(16)27)32-25(29-14)33-26-30-18-9-5-6-10-19(18)36-26/h3-13,22,35H,2H2,1H3,(H,28,31,34)(H2,29,30,32,33)
InChIKeyKUHGRJKYFBSGEB-UHFFFAOYSA-N
XLogP5.10
TPSA124.67 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.01
LogP ≤ 55.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzoxazol-2-ylamino)-4-(2-chlorophenyl)-N-[4-[hydroxy-(methylidene-λ4-sulfanylidene)methyl]-2-pyridinyl]-6-methyl-1,4-dihydropyrimidine-5-carboxamide?
The IUPAC name of 2-(1,3-benzoxazol-2-ylamino)-4-(2-chlorophenyl)-N-[4-[hydroxy-(methylidene-λ4-sulfanylidene)methyl]-2-pyridinyl]-6-methyl-1,4-dihydropyrimidine-5-carboxamide (CID 166811599) is 2-(1,3-benzoxazol-2-ylamino)-4-(2-chlorophenyl)-N-[4-[hydroxy-(methylidene-λ4-sulfanylidene)methyl]-2-pyridinyl]-6-methyl-1,4-dihydropyrimidine-5-carboxamide.
What is the SMILES notation for 2-(1,3-benzoxazol-2-ylamino)-4-(2-chlorophenyl)-N-[4-[hydroxy-(methylidene-λ4-sulfanylidene)methyl]-2-pyridinyl]-6-methyl-1,4-dihydropyrimidine-5-carboxamide?
The canonical SMILES for 2-(1,3-benzoxazol-2-ylamino)-4-(2-chlorophenyl)-N-[4-[hydroxy-(methylidene-λ4-sulfanylidene)methyl]-2-pyridinyl]-6-methyl-1,4-dihydropyrimidine-5-carboxamide is C=S=C(O)c1ccnc(NC(=O)C2=C(C)NC(Nc3nc4ccccc4o3)=NC2c2ccccc2Cl)c1.
What is the InChIKey of 2-(1,3-benzoxazol-2-ylamino)-4-(2-chlorophenyl)-N-[4-[hydroxy-(methylidene-λ4-sulfanylidene)methyl]-2-pyridinyl]-6-methyl-1,4-dihydropyrimidine-5-carboxamide?
The InChIKey is KUHGRJKYFBSGEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21ClN6O3S/c1-14-21(23(34)31-20-13-15(11-12-28-20)24(35)37-2)22(16-7-3-4-8-17(16)27)32-25(29-14)33-26-30-18-9-5-6-10-19(18)36-26/h3-13,22,35H,2H2,1H3,(H,28,31,34)(H2,29,30,32,33).
What are the key properties of 2-(1,3-benzoxazol-2-ylamino)-4-(2-chlorophenyl)-N-[4-[hydroxy-(methylidene-λ4-sulfanylidene)methyl]-2-pyridinyl]-6-methyl-1,4-dihydropyrimidine-5-carboxamide?
2-(1,3-benzoxazol-2-ylamino)-4-(2-chlorophenyl)-N-[4-[hydroxy-(methylidene-λ4-sulfanylidene)methyl]-2-pyridinyl]-6-methyl-1,4-dihydropyrimidine-5-carboxamide has a molecular weight of 533.01 g/mol, XLogP of 5.10, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzoxazol-2-ylamino)-4-(2-chlorophenyl)-N-[4-[hydroxy-(methylidene-λ4-sulfanylidene)methyl]-2-pyridinyl]-6-methyl-1,4-dihydropyrimidine-5-carboxamide is sourced from PubChem (CID 166811599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).