5-[4-[(2-chloro-4-pyridinyl)methylamino]phenyl]-6-(phenylmethoxymethyl)pyrimidine-2,4-diamine

C24H23ClN6O — CID 11339816

IUPAC5-[4-[(2-chloro-4-pyridinyl)methylamino]phenyl]-6-(phenylmethoxymethyl)pyrimidine-2,4-diamine
SMILESNc1nc(N)c(-c2ccc(NCc3ccnc(Cl)c3)cc2)c(COCc2ccccc2)n1
InChIInChI=1S/C24H23ClN6O/c25-21-12-17(10-11-28-21)13-29-19-8-6-18(7-9-19)22-20(30-24(27)31-23(22)26)15-32-14-16-4-2-1-3-5-16/h1-12,29H,13-15H2,(H4,26,27,30,31)
InChIKeyHVKOXQJDFNUOSJ-UHFFFAOYSA-N
MW446.94 g/mol
LogP4.69
Rot. Bonds8

About 5-[4-[(2-chloro-4-pyridinyl)methylamino]phenyl]-6-(phenylmethoxymethyl)pyrimidine-2,4-diamine

5-[4-[(2-chloro-4-pyridinyl)methylamino]phenyl]-6-(phenylmethoxymethyl)pyrimidine-2,4-diamine (PubChem CID 11339816) has the molecular formula C24H23ClN6O and a molecular weight of 446.94 g/mol. Its IUPAC name is 5-[4-[(2-chloro-4-pyridinyl)methylamino]phenyl]-6-(phenylmethoxymethyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-[4-[(2-chloro-4-pyridinyl)methylamino]phenyl]-6-(phenylmethoxymethyl)pyrimidine-2,4-diamine
PubChem CID11339816
Molecular FormulaC24H23ClN6O
Molecular Weight446.94 g/mol
Exact Mass446.16
IUPAC Name5-[4-[(2-chloro-4-pyridinyl)methylamino]phenyl]-6-(phenylmethoxymethyl)pyrimidine-2,4-diamine
SMILESNc1nc(N)c(-c2ccc(NCc3ccnc(Cl)c3)cc2)c(COCc2ccccc2)n1
InChIInChI=1S/C24H23ClN6O/c25-21-12-17(10-11-28-21)13-29-19-8-6-18(7-9-19)22-20(30-24(27)31-23(22)26)15-32-14-16-4-2-1-3-5-16/h1-12,29H,13-15H2,(H4,26,27,30,31)
InChIKeyHVKOXQJDFNUOSJ-UHFFFAOYSA-N
XLogP4.69
TPSA111.97 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.94
LogP ≤ 54.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[(2-chloro-4-pyridinyl)methylamino]phenyl]-6-(phenylmethoxymethyl)pyrimidine-2,4-diamine?
The IUPAC name of 5-[4-[(2-chloro-4-pyridinyl)methylamino]phenyl]-6-(phenylmethoxymethyl)pyrimidine-2,4-diamine (CID 11339816) is 5-[4-[(2-chloro-4-pyridinyl)methylamino]phenyl]-6-(phenylmethoxymethyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 5-[4-[(2-chloro-4-pyridinyl)methylamino]phenyl]-6-(phenylmethoxymethyl)pyrimidine-2,4-diamine?
The canonical SMILES for 5-[4-[(2-chloro-4-pyridinyl)methylamino]phenyl]-6-(phenylmethoxymethyl)pyrimidine-2,4-diamine is Nc1nc(N)c(-c2ccc(NCc3ccnc(Cl)c3)cc2)c(COCc2ccccc2)n1.
What is the InChIKey of 5-[4-[(2-chloro-4-pyridinyl)methylamino]phenyl]-6-(phenylmethoxymethyl)pyrimidine-2,4-diamine?
The InChIKey is HVKOXQJDFNUOSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClN6O/c25-21-12-17(10-11-28-21)13-29-19-8-6-18(7-9-19)22-20(30-24(27)31-23(22)26)15-32-14-16-4-2-1-3-5-16/h1-12,29H,13-15H2,(H4,26,27,30,31).
What are the key properties of 5-[4-[(2-chloro-4-pyridinyl)methylamino]phenyl]-6-(phenylmethoxymethyl)pyrimidine-2,4-diamine?
5-[4-[(2-chloro-4-pyridinyl)methylamino]phenyl]-6-(phenylmethoxymethyl)pyrimidine-2,4-diamine has a molecular weight of 446.94 g/mol, XLogP of 4.69, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(2-chloro-4-pyridinyl)methylamino]phenyl]-6-(phenylmethoxymethyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 11339816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).