4-[amino-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino]-6-chloro-2-[difluoro(phenyl)methyl]pyrimidin-5-amine

C15H14ClF2N7O — CID 145421131

IUPAC4-[amino-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino]-6-chloro-2-[difluoro(phenyl)methyl]pyrimidin-5-amine
SMILESCc1nonc1CN(N)c1nc(C(F)(F)c2ccccc2)nc(Cl)c1N
InChIInChI=1S/C15H14ClF2N7O/c1-8-10(24-26-23-8)7-25(20)13-11(19)12(16)21-14(22-13)15(17,18)9-5-3-2-4-6-9/h2-6H,7,19-20H2,1H3
InChIKeyWZYXLOZKCWJDNQ-UHFFFAOYSA-N
MW381.77 g/mol
LogP2.42
Rot. Bonds5

About 4-[amino-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino]-6-chloro-2-[difluoro(phenyl)methyl]pyrimidin-5-amine

4-[amino-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino]-6-chloro-2-[difluoro(phenyl)methyl]pyrimidin-5-amine (PubChem CID 145421131) has the molecular formula C15H14ClF2N7O and a molecular weight of 381.77 g/mol. Its IUPAC name is 4-[amino-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino]-6-chloro-2-[difluoro(phenyl)methyl]pyrimidin-5-amine.

Molecular Properties

Compound Name4-[amino-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino]-6-chloro-2-[difluoro(phenyl)methyl]pyrimidin-5-amine
PubChem CID145421131
Molecular FormulaC15H14ClF2N7O
Molecular Weight381.77 g/mol
Exact Mass381.09
IUPAC Name4-[amino-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino]-6-chloro-2-[difluoro(phenyl)methyl]pyrimidin-5-amine
SMILESCc1nonc1CN(N)c1nc(C(F)(F)c2ccccc2)nc(Cl)c1N
InChIInChI=1S/C15H14ClF2N7O/c1-8-10(24-26-23-8)7-25(20)13-11(19)12(16)21-14(22-13)15(17,18)9-5-3-2-4-6-9/h2-6H,7,19-20H2,1H3
InChIKeyWZYXLOZKCWJDNQ-UHFFFAOYSA-N
XLogP2.42
TPSA119.98 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.77
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[amino-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino]-6-chloro-2-[difluoro(phenyl)methyl]pyrimidin-5-amine?
The IUPAC name of 4-[amino-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino]-6-chloro-2-[difluoro(phenyl)methyl]pyrimidin-5-amine (CID 145421131) is 4-[amino-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino]-6-chloro-2-[difluoro(phenyl)methyl]pyrimidin-5-amine.
What is the SMILES notation for 4-[amino-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino]-6-chloro-2-[difluoro(phenyl)methyl]pyrimidin-5-amine?
The canonical SMILES for 4-[amino-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino]-6-chloro-2-[difluoro(phenyl)methyl]pyrimidin-5-amine is Cc1nonc1CN(N)c1nc(C(F)(F)c2ccccc2)nc(Cl)c1N.
What is the InChIKey of 4-[amino-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino]-6-chloro-2-[difluoro(phenyl)methyl]pyrimidin-5-amine?
The InChIKey is WZYXLOZKCWJDNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClF2N7O/c1-8-10(24-26-23-8)7-25(20)13-11(19)12(16)21-14(22-13)15(17,18)9-5-3-2-4-6-9/h2-6H,7,19-20H2,1H3.
What are the key properties of 4-[amino-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino]-6-chloro-2-[difluoro(phenyl)methyl]pyrimidin-5-amine?
4-[amino-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino]-6-chloro-2-[difluoro(phenyl)methyl]pyrimidin-5-amine has a molecular weight of 381.77 g/mol, XLogP of 2.42, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[amino-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino]-6-chloro-2-[difluoro(phenyl)methyl]pyrimidin-5-amine is sourced from PubChem (CID 145421131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).