4-(2-chlorophenyl)-2-[(6-fluoro-1,3-benzoxazol-2-yl)amino]-N-[4-(hydroxymethyl)-2-pyridinyl]-6-methyl-1,4-dihydropyrimidine-5-carboxamide

C25H20ClFN6O3 — CID 156898673

IUPAC4-(2-chlorophenyl)-2-[(6-fluoro-1,3-benzoxazol-2-yl)amino]-N-[4-(hydroxymethyl)-2-pyridinyl]-6-methyl-1,4-dihydropyrimidine-5-carboxamide
SMILESCC1=C(C(=O)Nc2cc(CO)ccn2)C(c2ccccc2Cl)N=C(Nc2nc3ccc(F)cc3o2)N1
InChIInChI=1S/C25H20ClFN6O3/c1-13-21(23(35)31-20-10-14(12-34)8-9-28-20)22(16-4-2-3-5-17(16)26)32-24(29-13)33-25-30-18-7-6-15(27)11-19(18)36-25/h2-11,22,34H,12H2,1H3,(H,28,31,35)(H2,29,30,32,33)
InChIKeyQXAMDSONMRSDGP-UHFFFAOYSA-N
MW506.93 g/mol
LogP4.53
Rot. Bonds5

About 4-(2-chlorophenyl)-2-[(6-fluoro-1,3-benzoxazol-2-yl)amino]-N-[4-(hydroxymethyl)-2-pyridinyl]-6-methyl-1,4-dihydropyrimidine-5-carboxamide

4-(2-chlorophenyl)-2-[(6-fluoro-1,3-benzoxazol-2-yl)amino]-N-[4-(hydroxymethyl)-2-pyridinyl]-6-methyl-1,4-dihydropyrimidine-5-carboxamide (PubChem CID 156898673) has the molecular formula C25H20ClFN6O3 and a molecular weight of 506.93 g/mol. Its IUPAC name is 4-(2-chlorophenyl)-2-[(6-fluoro-1,3-benzoxazol-2-yl)amino]-N-[4-(hydroxymethyl)-2-pyridinyl]-6-methyl-1,4-dihydropyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-(2-chlorophenyl)-2-[(6-fluoro-1,3-benzoxazol-2-yl)amino]-N-[4-(hydroxymethyl)-2-pyridinyl]-6-methyl-1,4-dihydropyrimidine-5-carboxamide
PubChem CID156898673
Molecular FormulaC25H20ClFN6O3
Molecular Weight506.93 g/mol
Exact Mass506.13
IUPAC Name4-(2-chlorophenyl)-2-[(6-fluoro-1,3-benzoxazol-2-yl)amino]-N-[4-(hydroxymethyl)-2-pyridinyl]-6-methyl-1,4-dihydropyrimidine-5-carboxamide
SMILESCC1=C(C(=O)Nc2cc(CO)ccn2)C(c2ccccc2Cl)N=C(Nc2nc3ccc(F)cc3o2)N1
InChIInChI=1S/C25H20ClFN6O3/c1-13-21(23(35)31-20-10-14(12-34)8-9-28-20)22(16-4-2-3-5-17(16)26)32-24(29-13)33-25-30-18-7-6-15(27)11-19(18)36-25/h2-11,22,34H,12H2,1H3,(H,28,31,35)(H2,29,30,32,33)
InChIKeyQXAMDSONMRSDGP-UHFFFAOYSA-N
XLogP4.53
TPSA124.67 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.93
LogP ≤ 54.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-(2-chlorophenyl)-2-[(6-fluoro-1,3-benzoxazol-2-yl)amino]-N-[4-(hydroxymethyl)-2-pyridinyl]-6-methyl-1,4-dihydropyrimidine-5-carboxamide?
The IUPAC name of 4-(2-chlorophenyl)-2-[(6-fluoro-1,3-benzoxazol-2-yl)amino]-N-[4-(hydroxymethyl)-2-pyridinyl]-6-methyl-1,4-dihydropyrimidine-5-carboxamide (CID 156898673) is 4-(2-chlorophenyl)-2-[(6-fluoro-1,3-benzoxazol-2-yl)amino]-N-[4-(hydroxymethyl)-2-pyridinyl]-6-methyl-1,4-dihydropyrimidine-5-carboxamide.
What is the SMILES notation for 4-(2-chlorophenyl)-2-[(6-fluoro-1,3-benzoxazol-2-yl)amino]-N-[4-(hydroxymethyl)-2-pyridinyl]-6-methyl-1,4-dihydropyrimidine-5-carboxamide?
The canonical SMILES for 4-(2-chlorophenyl)-2-[(6-fluoro-1,3-benzoxazol-2-yl)amino]-N-[4-(hydroxymethyl)-2-pyridinyl]-6-methyl-1,4-dihydropyrimidine-5-carboxamide is CC1=C(C(=O)Nc2cc(CO)ccn2)C(c2ccccc2Cl)N=C(Nc2nc3ccc(F)cc3o2)N1.
What is the InChIKey of 4-(2-chlorophenyl)-2-[(6-fluoro-1,3-benzoxazol-2-yl)amino]-N-[4-(hydroxymethyl)-2-pyridinyl]-6-methyl-1,4-dihydropyrimidine-5-carboxamide?
The InChIKey is QXAMDSONMRSDGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClFN6O3/c1-13-21(23(35)31-20-10-14(12-34)8-9-28-20)22(16-4-2-3-5-17(16)26)32-24(29-13)33-25-30-18-7-6-15(27)11-19(18)36-25/h2-11,22,34H,12H2,1H3,(H,28,31,35)(H2,29,30,32,33).
What are the key properties of 4-(2-chlorophenyl)-2-[(6-fluoro-1,3-benzoxazol-2-yl)amino]-N-[4-(hydroxymethyl)-2-pyridinyl]-6-methyl-1,4-dihydropyrimidine-5-carboxamide?
4-(2-chlorophenyl)-2-[(6-fluoro-1,3-benzoxazol-2-yl)amino]-N-[4-(hydroxymethyl)-2-pyridinyl]-6-methyl-1,4-dihydropyrimidine-5-carboxamide has a molecular weight of 506.93 g/mol, XLogP of 4.53, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chlorophenyl)-2-[(6-fluoro-1,3-benzoxazol-2-yl)amino]-N-[4-(hydroxymethyl)-2-pyridinyl]-6-methyl-1,4-dihydropyrimidine-5-carboxamide is sourced from PubChem (CID 156898673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).