N-[(2,3-dimethoxyphenyl)methyl]-5-hydroxy-2-[(4-methylpiperazin-1-yl)-phenylmethyl]-6-oxo-1H-pyrimidine-4-carboxamide

C26H31N5O5 — CID 135601842

IUPACN-[(2,3-dimethoxyphenyl)methyl]-5-hydroxy-2-[(4-methylpiperazin-1-yl)-phenylmethyl]-6-oxo-1H-pyrimidine-4-carboxamide
SMILESCOc1cccc(CNC(=O)c2nc(C(c3ccccc3)N3CCN(C)CC3)[nH]c(=O)c2O)c1OC
InChIInChI=1S/C26H31N5O5/c1-30-12-14-31(15-13-30)21(17-8-5-4-6-9-17)24-28-20(22(32)26(34)29-24)25(33)27-16-18-10-7-11-19(35-2)23(18)36-3/h4-11,21,32H,12-16H2,1-3H3,(H,27,33)(H,28,29,34)
InChIKeyVNLFNAGWCHTVQM-UHFFFAOYSA-N
MW493.56 g/mol
LogP1.76
Rot. Bonds8

About N-[(2,3-dimethoxyphenyl)methyl]-5-hydroxy-2-[(4-methylpiperazin-1-yl)-phenylmethyl]-6-oxo-1H-pyrimidine-4-carboxamide

N-[(2,3-dimethoxyphenyl)methyl]-5-hydroxy-2-[(4-methylpiperazin-1-yl)-phenylmethyl]-6-oxo-1H-pyrimidine-4-carboxamide (PubChem CID 135601842) has the molecular formula C26H31N5O5 and a molecular weight of 493.56 g/mol. Its IUPAC name is N-[(2,3-dimethoxyphenyl)methyl]-5-hydroxy-2-[(4-methylpiperazin-1-yl)-phenylmethyl]-6-oxo-1H-pyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-[(2,3-dimethoxyphenyl)methyl]-5-hydroxy-2-[(4-methylpiperazin-1-yl)-phenylmethyl]-6-oxo-1H-pyrimidine-4-carboxamide
PubChem CID135601842
Molecular FormulaC26H31N5O5
Molecular Weight493.56 g/mol
Exact Mass493.23
IUPAC NameN-[(2,3-dimethoxyphenyl)methyl]-5-hydroxy-2-[(4-methylpiperazin-1-yl)-phenylmethyl]-6-oxo-1H-pyrimidine-4-carboxamide
SMILESCOc1cccc(CNC(=O)c2nc(C(c3ccccc3)N3CCN(C)CC3)[nH]c(=O)c2O)c1OC
InChIInChI=1S/C26H31N5O5/c1-30-12-14-31(15-13-30)21(17-8-5-4-6-9-17)24-28-20(22(32)26(34)29-24)25(33)27-16-18-10-7-11-19(35-2)23(18)36-3/h4-11,21,32H,12-16H2,1-3H3,(H,27,33)(H,28,29,34)
InChIKeyVNLFNAGWCHTVQM-UHFFFAOYSA-N
XLogP1.76
TPSA120.02 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.56
LogP ≤ 51.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

N-[(2,3-dimethoxyphenyl)methyl]-5-hydroxy-6-oxo-2-(phenoxymethyl)-1H-pyrimidine-4-carboxamide
CID 135971582
N-[(4-fluorophenyl)methyl]-2-[(4-formylpiperazin-1-yl)-phenylmethyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxamide
CID 135602002
N-[(2,3-dimethoxyphenyl)methyl]-2-[4-[(dimethylamino)methyl]phenyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxamide
CID 135601823
N-[(2,3-dimethoxyphenyl)methyl]-5-hydroxy-6-oxo-2-piperidin-2-yl-1H-pyrimidine-4-carboxamide
CID 135601847
N-[(2,3-dimethoxyphenyl)methyl]-5-hydroxy-6-oxo-2-[2-(pyridine-4-carbonylamino)phenyl]-1H-pyrimidine-4-carboxamide
CID 135601828
1-benzhydryl-4-[(2,3-dimethoxyphenyl)methyl]piperazine;oxalic acid
CID 163328266
N-[(4-fluorophenyl)methyl]-5-hydroxy-2-[4-[1-(4-methylpiperazin-1-yl)ethyl]phenyl]-6-oxo-1H-pyrimidine-4-carboxamide
CID 135602033
N-[(2,3-dimethoxyphenyl)methyl]naphthalene-1-carboxamide
CID 46590604
but-2-enedioic acid;1-[(4-fluorophenyl)-phenylmethyl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine
CID 3063698
N-[(2,3-dimethoxyphenyl)methyl]-2-(4-methoxyphenyl)acetamide
CID 46590636
N-[(2,3-dimethoxyphenyl)methyl]-2-(2-methylphenyl)acetamide
CID 46590423
N-[(2,3-dimethoxyphenyl)methyl]-2-methyl-2-(2-oxoazetidin-1-yl)propanamide
CID 1495599

Frequently Asked Questions

What is the IUPAC name of N-[(2,3-dimethoxyphenyl)methyl]-5-hydroxy-2-[(4-methylpiperazin-1-yl)-phenylmethyl]-6-oxo-1H-pyrimidine-4-carboxamide?
The IUPAC name of N-[(2,3-dimethoxyphenyl)methyl]-5-hydroxy-2-[(4-methylpiperazin-1-yl)-phenylmethyl]-6-oxo-1H-pyrimidine-4-carboxamide (CID 135601842) is N-[(2,3-dimethoxyphenyl)methyl]-5-hydroxy-2-[(4-methylpiperazin-1-yl)-phenylmethyl]-6-oxo-1H-pyrimidine-4-carboxamide.
What is the SMILES notation for N-[(2,3-dimethoxyphenyl)methyl]-5-hydroxy-2-[(4-methylpiperazin-1-yl)-phenylmethyl]-6-oxo-1H-pyrimidine-4-carboxamide?
The canonical SMILES for N-[(2,3-dimethoxyphenyl)methyl]-5-hydroxy-2-[(4-methylpiperazin-1-yl)-phenylmethyl]-6-oxo-1H-pyrimidine-4-carboxamide is COc1cccc(CNC(=O)c2nc(C(c3ccccc3)N3CCN(C)CC3)[nH]c(=O)c2O)c1OC.
What is the InChIKey of N-[(2,3-dimethoxyphenyl)methyl]-5-hydroxy-2-[(4-methylpiperazin-1-yl)-phenylmethyl]-6-oxo-1H-pyrimidine-4-carboxamide?
The InChIKey is VNLFNAGWCHTVQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N5O5/c1-30-12-14-31(15-13-30)21(17-8-5-4-6-9-17)24-28-20(22(32)26(34)29-24)25(33)27-16-18-10-7-11-19(35-2)23(18)36-3/h4-11,21,32H,12-16H2,1-3H3,(H,27,33)(H,28,29,34).
What are the key properties of N-[(2,3-dimethoxyphenyl)methyl]-5-hydroxy-2-[(4-methylpiperazin-1-yl)-phenylmethyl]-6-oxo-1H-pyrimidine-4-carboxamide?
N-[(2,3-dimethoxyphenyl)methyl]-5-hydroxy-2-[(4-methylpiperazin-1-yl)-phenylmethyl]-6-oxo-1H-pyrimidine-4-carboxamide has a molecular weight of 493.56 g/mol, XLogP of 1.76, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,3-dimethoxyphenyl)methyl]-5-hydroxy-2-[(4-methylpiperazin-1-yl)-phenylmethyl]-6-oxo-1H-pyrimidine-4-carboxamide is sourced from PubChem (CID 135601842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).