6-benzyl-5-[(5-chloro-4-methoxy-2-propan-2-ylphenyl)methyl]pyrimidine-2,4-diamine

C22H25ClN4O — CID 67334175

IUPAC6-benzyl-5-[(5-chloro-4-methoxy-2-propan-2-ylphenyl)methyl]pyrimidine-2,4-diamine
SMILESCOc1cc(C(C)C)c(Cc2c(N)nc(N)nc2Cc2ccccc2)cc1Cl
InChIInChI=1S/C22H25ClN4O/c1-13(2)16-12-20(28-3)18(23)11-15(16)10-17-19(26-22(25)27-21(17)24)9-14-7-5-4-6-8-14/h4-8,11-13H,9-10H2,1-3H3,(H4,24,25,26,27)
InChIKeyRBPMYHOSAFLXQT-UHFFFAOYSA-N
MW396.92 g/mol
LogP4.61
Rot. Bonds6

About 6-benzyl-5-[(5-chloro-4-methoxy-2-propan-2-ylphenyl)methyl]pyrimidine-2,4-diamine

6-benzyl-5-[(5-chloro-4-methoxy-2-propan-2-ylphenyl)methyl]pyrimidine-2,4-diamine (PubChem CID 67334175) has the molecular formula C22H25ClN4O and a molecular weight of 396.92 g/mol. Its IUPAC name is 6-benzyl-5-[(5-chloro-4-methoxy-2-propan-2-ylphenyl)methyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name6-benzyl-5-[(5-chloro-4-methoxy-2-propan-2-ylphenyl)methyl]pyrimidine-2,4-diamine
PubChem CID67334175
Molecular FormulaC22H25ClN4O
Molecular Weight396.92 g/mol
Exact Mass396.17
IUPAC Name6-benzyl-5-[(5-chloro-4-methoxy-2-propan-2-ylphenyl)methyl]pyrimidine-2,4-diamine
SMILESCOc1cc(C(C)C)c(Cc2c(N)nc(N)nc2Cc2ccccc2)cc1Cl
InChIInChI=1S/C22H25ClN4O/c1-13(2)16-12-20(28-3)18(23)11-15(16)10-17-19(26-22(25)27-21(17)24)9-14-7-5-4-6-8-14/h4-8,11-13H,9-10H2,1-3H3,(H4,24,25,26,27)
InChIKeyRBPMYHOSAFLXQT-UHFFFAOYSA-N
XLogP4.61
TPSA87.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.92
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-benzyl-5-[(5-chloro-4-methoxy-2-propan-2-ylphenyl)methyl]pyrimidine-2,4-diamine?
The IUPAC name of 6-benzyl-5-[(5-chloro-4-methoxy-2-propan-2-ylphenyl)methyl]pyrimidine-2,4-diamine (CID 67334175) is 6-benzyl-5-[(5-chloro-4-methoxy-2-propan-2-ylphenyl)methyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 6-benzyl-5-[(5-chloro-4-methoxy-2-propan-2-ylphenyl)methyl]pyrimidine-2,4-diamine?
The canonical SMILES for 6-benzyl-5-[(5-chloro-4-methoxy-2-propan-2-ylphenyl)methyl]pyrimidine-2,4-diamine is COc1cc(C(C)C)c(Cc2c(N)nc(N)nc2Cc2ccccc2)cc1Cl.
What is the InChIKey of 6-benzyl-5-[(5-chloro-4-methoxy-2-propan-2-ylphenyl)methyl]pyrimidine-2,4-diamine?
The InChIKey is RBPMYHOSAFLXQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN4O/c1-13(2)16-12-20(28-3)18(23)11-15(16)10-17-19(26-22(25)27-21(17)24)9-14-7-5-4-6-8-14/h4-8,11-13H,9-10H2,1-3H3,(H4,24,25,26,27).
What are the key properties of 6-benzyl-5-[(5-chloro-4-methoxy-2-propan-2-ylphenyl)methyl]pyrimidine-2,4-diamine?
6-benzyl-5-[(5-chloro-4-methoxy-2-propan-2-ylphenyl)methyl]pyrimidine-2,4-diamine has a molecular weight of 396.92 g/mol, XLogP of 4.61, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-benzyl-5-[(5-chloro-4-methoxy-2-propan-2-ylphenyl)methyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 67334175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).