N'-[5-amino-6-(4-chloro-2-methylanilino)pyrimidin-4-yl]-4-fluorobenzohydrazide

C18H16ClFN6O — CID 22546471

IUPACN'-[5-amino-6-(4-chloro-2-methylanilino)pyrimidin-4-yl]-4-fluorobenzohydrazide
SMILESCc1cc(Cl)ccc1Nc1ncnc(NNC(=O)c2ccc(F)cc2)c1N
InChIInChI=1S/C18H16ClFN6O/c1-10-8-12(19)4-7-14(10)24-16-15(21)17(23-9-22-16)25-26-18(27)11-2-5-13(20)6-3-11/h2-9H,21H2,1H3,(H,26,27)(H2,22,23,24,25)
InChIKeyDSDKHJCVKWOOEU-UHFFFAOYSA-N
MW386.82 g/mol
LogP3.66
Rot. Bonds5

About N'-[5-amino-6-(4-chloro-2-methylanilino)pyrimidin-4-yl]-4-fluorobenzohydrazide

N'-[5-amino-6-(4-chloro-2-methylanilino)pyrimidin-4-yl]-4-fluorobenzohydrazide (PubChem CID 22546471) has the molecular formula C18H16ClFN6O and a molecular weight of 386.82 g/mol. Its IUPAC name is N'-[5-amino-6-(4-chloro-2-methylanilino)pyrimidin-4-yl]-4-fluorobenzohydrazide.

Molecular Properties

Compound NameN'-[5-amino-6-(4-chloro-2-methylanilino)pyrimidin-4-yl]-4-fluorobenzohydrazide
PubChem CID22546471
Molecular FormulaC18H16ClFN6O
Molecular Weight386.82 g/mol
Exact Mass386.11
IUPAC NameN'-[5-amino-6-(4-chloro-2-methylanilino)pyrimidin-4-yl]-4-fluorobenzohydrazide
SMILESCc1cc(Cl)ccc1Nc1ncnc(NNC(=O)c2ccc(F)cc2)c1N
InChIInChI=1S/C18H16ClFN6O/c1-10-8-12(19)4-7-14(10)24-16-15(21)17(23-9-22-16)25-26-18(27)11-2-5-13(20)6-3-11/h2-9H,21H2,1H3,(H,26,27)(H2,22,23,24,25)
InChIKeyDSDKHJCVKWOOEU-UHFFFAOYSA-N
XLogP3.66
TPSA104.96 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.82
LogP ≤ 53.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N'-[5-amino-6-(2,4-dimethylanilino)pyrimidin-4-yl]-4-fluorobenzohydrazide
CID 19143341
N'-[5-amino-6-(2-methylanilino)pyrimidin-4-yl]-4-fluorobenzohydrazide
CID 19147812
N'-[5-amino-6-(2,5-difluoroanilino)pyrimidin-4-yl]-3-chlorobenzohydrazide
CID 19151561
N'-(5-amino-6-chloropyrimidin-4-yl)-4-fluorobenzohydrazide
CID 23477568
N'-[5-amino-6-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]-4-methylbenzohydrazide
CID 19150738
1-[4-[[5-amino-6-(4-chloro-2-methylanilino)pyrimidin-4-yl]amino]phenyl]ethanone
CID 22546451
N'-[5-amino-6-[2-(4-chlorobenzoyl)hydrazinyl]pyrimidin-4-yl]-4-methylbenzohydrazide
CID 19150707
N'-[5-amino-6-(2-ethylanilino)pyrimidin-4-yl]-4-fluorobenzohydrazide
CID 22544150
N'-[5-amino-6-(5-chloro-2-methylanilino)pyrimidin-4-yl]-2-fluorobenzohydrazide
CID 22547285
N'-[5-amino-6-(2,5-difluoroanilino)pyrimidin-4-yl]-2-methylbenzohydrazide
CID 19150925
N'-[5-amino-6-(3,5-dichloroanilino)pyrimidin-4-yl]-4-methylbenzohydrazide
CID 22545003
N'-[5-amino-6-(2-ethoxyanilino)pyrimidin-4-yl]-4-chlorobenzohydrazide
CID 19151022

Frequently Asked Questions

What is the IUPAC name of N'-[5-amino-6-(4-chloro-2-methylanilino)pyrimidin-4-yl]-4-fluorobenzohydrazide?
The IUPAC name of N'-[5-amino-6-(4-chloro-2-methylanilino)pyrimidin-4-yl]-4-fluorobenzohydrazide (CID 22546471) is N'-[5-amino-6-(4-chloro-2-methylanilino)pyrimidin-4-yl]-4-fluorobenzohydrazide.
What is the SMILES notation for N'-[5-amino-6-(4-chloro-2-methylanilino)pyrimidin-4-yl]-4-fluorobenzohydrazide?
The canonical SMILES for N'-[5-amino-6-(4-chloro-2-methylanilino)pyrimidin-4-yl]-4-fluorobenzohydrazide is Cc1cc(Cl)ccc1Nc1ncnc(NNC(=O)c2ccc(F)cc2)c1N.
What is the InChIKey of N'-[5-amino-6-(4-chloro-2-methylanilino)pyrimidin-4-yl]-4-fluorobenzohydrazide?
The InChIKey is DSDKHJCVKWOOEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClFN6O/c1-10-8-12(19)4-7-14(10)24-16-15(21)17(23-9-22-16)25-26-18(27)11-2-5-13(20)6-3-11/h2-9H,21H2,1H3,(H,26,27)(H2,22,23,24,25).
What are the key properties of N'-[5-amino-6-(4-chloro-2-methylanilino)pyrimidin-4-yl]-4-fluorobenzohydrazide?
N'-[5-amino-6-(4-chloro-2-methylanilino)pyrimidin-4-yl]-4-fluorobenzohydrazide has a molecular weight of 386.82 g/mol, XLogP of 3.66, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[5-amino-6-(4-chloro-2-methylanilino)pyrimidin-4-yl]-4-fluorobenzohydrazide is sourced from PubChem (CID 22546471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).