N'-[5-amino-6-(5-chloro-2,4-dimethoxyanilino)pyrimidin-4-yl]-3-chlorobenzohydrazide

C19H18Cl2N6O3 — CID 19151549

IUPACN'-[5-amino-6-(5-chloro-2,4-dimethoxyanilino)pyrimidin-4-yl]-3-chlorobenzohydrazide
SMILESCOc1cc(OC)c(Nc2ncnc(NNC(=O)c3cccc(Cl)c3)c2N)cc1Cl
InChIInChI=1S/C19H18Cl2N6O3/c1-29-14-8-15(30-2)13(7-12(14)21)25-17-16(22)18(24-9-23-17)26-27-19(28)10-4-3-5-11(20)6-10/h3-9H,22H2,1-2H3,(H,27,28)(H2,23,24,25,26)
InChIKeyYREJFXOUUXGWQI-UHFFFAOYSA-N
MW449.30 g/mol
LogP3.88
Rot. Bonds7

About N'-[5-amino-6-(5-chloro-2,4-dimethoxyanilino)pyrimidin-4-yl]-3-chlorobenzohydrazide

N'-[5-amino-6-(5-chloro-2,4-dimethoxyanilino)pyrimidin-4-yl]-3-chlorobenzohydrazide (PubChem CID 19151549) has the molecular formula C19H18Cl2N6O3 and a molecular weight of 449.30 g/mol. Its IUPAC name is N'-[5-amino-6-(5-chloro-2,4-dimethoxyanilino)pyrimidin-4-yl]-3-chlorobenzohydrazide.

Molecular Properties

Compound NameN'-[5-amino-6-(5-chloro-2,4-dimethoxyanilino)pyrimidin-4-yl]-3-chlorobenzohydrazide
PubChem CID19151549
Molecular FormulaC19H18Cl2N6O3
Molecular Weight449.30 g/mol
Exact Mass448.08
IUPAC NameN'-[5-amino-6-(5-chloro-2,4-dimethoxyanilino)pyrimidin-4-yl]-3-chlorobenzohydrazide
SMILESCOc1cc(OC)c(Nc2ncnc(NNC(=O)c3cccc(Cl)c3)c2N)cc1Cl
InChIInChI=1S/C19H18Cl2N6O3/c1-29-14-8-15(30-2)13(7-12(14)21)25-17-16(22)18(24-9-23-17)26-27-19(28)10-4-3-5-11(20)6-10/h3-9H,22H2,1-2H3,(H,27,28)(H2,23,24,25,26)
InChIKeyYREJFXOUUXGWQI-UHFFFAOYSA-N
XLogP3.88
TPSA123.42 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.30
LogP ≤ 53.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N'-[5-amino-6-[(2-chloro-3-pyridinyl)amino]pyrimidin-4-yl]-3-chlorobenzohydrazide
CID 19151582
N'-[5-amino-6-(2-benzoylhydrazinyl)pyrimidin-4-yl]-3-chlorobenzohydrazide
CID 19150628
N'-[5-amino-6-(3,5-dimethylanilino)pyrimidin-4-yl]-3-chlorobenzohydrazide
CID 22541026
N'-[5-amino-6-(2,5-difluoroanilino)pyrimidin-4-yl]-3-chlorobenzohydrazide
CID 19151561
N'-[5-amino-6-(quinolin-8-ylamino)pyrimidin-4-yl]-3-chlorobenzohydrazide
CID 19144781
3-chloro-N'-[6-(5-chloro-2-methoxyanilino)-5-nitropyrimidin-4-yl]benzohydrazide
CID 23484692
N'-[5-amino-6-(ethylamino)pyrimidin-4-yl]-3-chlorobenzohydrazide
CID 19135280
N'-[5-amino-6-(4-bromoanilino)pyrimidin-4-yl]-3-chlorobenzohydrazide
CID 19148807
N'-[5-amino-6-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]-3-chlorobenzohydrazide
CID 19142591
N'-[5-amino-6-(2,5-dimethoxyanilino)pyrimidin-4-yl]benzohydrazide
CID 19142733
N'-[5-amino-6-(cyclopentylamino)pyrimidin-4-yl]-3-chlorobenzohydrazide
CID 19151564
4-N-(5-chloro-2,4-dimethoxyphenyl)-6-N-(5-chloro-2-methylphenyl)pyrimidine-4,5,6-triamine
CID 22547319

Frequently Asked Questions

What is the IUPAC name of N'-[5-amino-6-(5-chloro-2,4-dimethoxyanilino)pyrimidin-4-yl]-3-chlorobenzohydrazide?
The IUPAC name of N'-[5-amino-6-(5-chloro-2,4-dimethoxyanilino)pyrimidin-4-yl]-3-chlorobenzohydrazide (CID 19151549) is N'-[5-amino-6-(5-chloro-2,4-dimethoxyanilino)pyrimidin-4-yl]-3-chlorobenzohydrazide.
What is the SMILES notation for N'-[5-amino-6-(5-chloro-2,4-dimethoxyanilino)pyrimidin-4-yl]-3-chlorobenzohydrazide?
The canonical SMILES for N'-[5-amino-6-(5-chloro-2,4-dimethoxyanilino)pyrimidin-4-yl]-3-chlorobenzohydrazide is COc1cc(OC)c(Nc2ncnc(NNC(=O)c3cccc(Cl)c3)c2N)cc1Cl.
What is the InChIKey of N'-[5-amino-6-(5-chloro-2,4-dimethoxyanilino)pyrimidin-4-yl]-3-chlorobenzohydrazide?
The InChIKey is YREJFXOUUXGWQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18Cl2N6O3/c1-29-14-8-15(30-2)13(7-12(14)21)25-17-16(22)18(24-9-23-17)26-27-19(28)10-4-3-5-11(20)6-10/h3-9H,22H2,1-2H3,(H,27,28)(H2,23,24,25,26).
What are the key properties of N'-[5-amino-6-(5-chloro-2,4-dimethoxyanilino)pyrimidin-4-yl]-3-chlorobenzohydrazide?
N'-[5-amino-6-(5-chloro-2,4-dimethoxyanilino)pyrimidin-4-yl]-3-chlorobenzohydrazide has a molecular weight of 449.30 g/mol, XLogP of 3.88, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[5-amino-6-(5-chloro-2,4-dimethoxyanilino)pyrimidin-4-yl]-3-chlorobenzohydrazide is sourced from PubChem (CID 19151549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).