4-amino-6-(3-chloro-4-phenylmethoxyanilino)-N'-(3-morpholin-4-ylpropanoyl)pyrimidine-5-carbohydrazide

C25H28ClN7O4 — CID 44562431

IUPAC4-amino-6-(3-chloro-4-phenylmethoxyanilino)-N'-(3-morpholin-4-ylpropanoyl)pyrimidine-5-carbohydrazide
SMILESNc1ncnc(Nc2ccc(OCc3ccccc3)c(Cl)c2)c1C(=O)NNC(=O)CCN1CCOCC1
InChIInChI=1S/C25H28ClN7O4/c26-19-14-18(6-7-20(19)37-15-17-4-2-1-3-5-17)30-24-22(23(27)28-16-29-24)25(35)32-31-21(34)8-9-33-10-12-36-13-11-33/h1-7,14,16H,8-13,15H2,(H,31,34)(H,32,35)(H3,27,28,29,30)
InChIKeyQXIJLZUHVBQWAZ-UHFFFAOYSA-N
MW526.00 g/mol
LogP2.52
Rot. Bonds9

About 4-amino-6-(3-chloro-4-phenylmethoxyanilino)-N'-(3-morpholin-4-ylpropanoyl)pyrimidine-5-carbohydrazide

4-amino-6-(3-chloro-4-phenylmethoxyanilino)-N'-(3-morpholin-4-ylpropanoyl)pyrimidine-5-carbohydrazide (PubChem CID 44562431) has the molecular formula C25H28ClN7O4 and a molecular weight of 526.00 g/mol. Its IUPAC name is 4-amino-6-(3-chloro-4-phenylmethoxyanilino)-N'-(3-morpholin-4-ylpropanoyl)pyrimidine-5-carbohydrazide.

Molecular Properties

Compound Name4-amino-6-(3-chloro-4-phenylmethoxyanilino)-N'-(3-morpholin-4-ylpropanoyl)pyrimidine-5-carbohydrazide
PubChem CID44562431
Molecular FormulaC25H28ClN7O4
Molecular Weight526.00 g/mol
Exact Mass525.19
IUPAC Name4-amino-6-(3-chloro-4-phenylmethoxyanilino)-N'-(3-morpholin-4-ylpropanoyl)pyrimidine-5-carbohydrazide
SMILESNc1ncnc(Nc2ccc(OCc3ccccc3)c(Cl)c2)c1C(=O)NNC(=O)CCN1CCOCC1
InChIInChI=1S/C25H28ClN7O4/c26-19-14-18(6-7-20(19)37-15-17-4-2-1-3-5-17)30-24-22(23(27)28-16-29-24)25(35)32-31-21(34)8-9-33-10-12-36-13-11-33/h1-7,14,16H,8-13,15H2,(H,31,34)(H,32,35)(H3,27,28,29,30)
InChIKeyQXIJLZUHVBQWAZ-UHFFFAOYSA-N
XLogP2.52
TPSA143.73 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.00
LogP ≤ 52.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

4-amino-6-(3-chloro-4-phenylmethoxyanilino)-N-(2-morpholin-4-ylethyl)pyrimidine-5-carboxamide
CID 25271515
methyl 4-amino-6-(3-chloro-4-phenylmethoxyanilino)pyrimidine-5-carboxylate
CID 25242463
4-amino-6-(3-chloro-4-phenylmethoxyanilino)pyrimidine-5-carbaldehyde;4-N-(3-chloro-4-phenylmethoxyphenyl)-5-[(E)-2-morpholin-4-ylethoxyiminomethyl]pyrimidine-4,6-diamine;O-(2-morpholin-4-ylethyl)hydroxylamine;trihydrochloride
CID 172953233
4-amino-6-(3-chloro-4-phenylmethoxyanilino)pyrimidine-5-carbaldehyde;4-N-(3-chloro-4-phenylmethoxyphenyl)-5-[(E)-2-morpholin-4-ylethoxyiminomethyl]pyrimidine-4,6-diamine;methane;O-(2-morpholin-4-ylethyl)hydroxylamine;trihydrochloride
CID 172964965
4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-N-(2-morpholin-4-ylethyl)pyrimidine-5-carboxamide
CID 162624249
4-N-[3-chloro-4-[(3,5-difluorophenyl)methoxy]phenyl]-5-(2-morpholin-4-ylethoxyiminomethyl)pyrimidine-4,6-diamine
CID 73407115
2-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-5-yl]oxy-N-(2-morpholin-4-ylethyl)acetamide
CID 11663970
N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]-3-[(2-morpholin-4-ylacetyl)amino]propanamide
CID 11657235
N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-(3-morpholin-4-ylpropoxy)quinazolin-4-amine
CID 24737854
2-[(3-chloro-4-phenylmethoxyphenyl)carbamoyl]-3,4,5,6-tetrafluorobenzoic acid
CID 51036938
N-[(3-chloro-4-phenylmethoxyphenyl)methyl]-2-morpholin-4-ylethanamine;dihydrochloride
CID 17159776
1-[[6-[2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]pyrimidin-5-yl]ethynyl]-2-pyridinyl]methyl]-3-(2-morpholin-4-ylethyl)urea
CID 11570823

Frequently Asked Questions

What is the IUPAC name of 4-amino-6-(3-chloro-4-phenylmethoxyanilino)-N'-(3-morpholin-4-ylpropanoyl)pyrimidine-5-carbohydrazide?
The IUPAC name of 4-amino-6-(3-chloro-4-phenylmethoxyanilino)-N'-(3-morpholin-4-ylpropanoyl)pyrimidine-5-carbohydrazide (CID 44562431) is 4-amino-6-(3-chloro-4-phenylmethoxyanilino)-N'-(3-morpholin-4-ylpropanoyl)pyrimidine-5-carbohydrazide.
What is the SMILES notation for 4-amino-6-(3-chloro-4-phenylmethoxyanilino)-N'-(3-morpholin-4-ylpropanoyl)pyrimidine-5-carbohydrazide?
The canonical SMILES for 4-amino-6-(3-chloro-4-phenylmethoxyanilino)-N'-(3-morpholin-4-ylpropanoyl)pyrimidine-5-carbohydrazide is Nc1ncnc(Nc2ccc(OCc3ccccc3)c(Cl)c2)c1C(=O)NNC(=O)CCN1CCOCC1.
What is the InChIKey of 4-amino-6-(3-chloro-4-phenylmethoxyanilino)-N'-(3-morpholin-4-ylpropanoyl)pyrimidine-5-carbohydrazide?
The InChIKey is QXIJLZUHVBQWAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClN7O4/c26-19-14-18(6-7-20(19)37-15-17-4-2-1-3-5-17)30-24-22(23(27)28-16-29-24)25(35)32-31-21(34)8-9-33-10-12-36-13-11-33/h1-7,14,16H,8-13,15H2,(H,31,34)(H,32,35)(H3,27,28,29,30).
What are the key properties of 4-amino-6-(3-chloro-4-phenylmethoxyanilino)-N'-(3-morpholin-4-ylpropanoyl)pyrimidine-5-carbohydrazide?
4-amino-6-(3-chloro-4-phenylmethoxyanilino)-N'-(3-morpholin-4-ylpropanoyl)pyrimidine-5-carbohydrazide has a molecular weight of 526.00 g/mol, XLogP of 2.52, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-6-(3-chloro-4-phenylmethoxyanilino)-N'-(3-morpholin-4-ylpropanoyl)pyrimidine-5-carbohydrazide is sourced from PubChem (CID 44562431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).