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

C22H25ClN4O — CID 59598548

IUPAC2-N-benzyl-5-[(5-chloro-4-methoxy-2-propan-2-ylphenyl)methyl]pyrimidine-2,4-diamine
SMILESCOc1cc(C(C)C)c(Cc2cnc(NCc3ccccc3)nc2N)cc1Cl
InChIInChI=1S/C22H25ClN4O/c1-14(2)18-11-20(28-3)19(23)10-16(18)9-17-13-26-22(27-21(17)24)25-12-15-7-5-4-6-8-15/h4-8,10-11,13-14H,9,12H2,1-3H3,(H3,24,25,26,27)
InChIKeyQRTIBDIRCPGNMX-UHFFFAOYSA-N
MW396.92 g/mol
LogP5.05
Rot. Bonds7

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

2-N-benzyl-5-[(5-chloro-4-methoxy-2-propan-2-ylphenyl)methyl]pyrimidine-2,4-diamine (PubChem CID 59598548) has the molecular formula C22H25ClN4O and a molecular weight of 396.92 g/mol. Its IUPAC name is 2-N-benzyl-5-[(5-chloro-4-methoxy-2-propan-2-ylphenyl)methyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-benzyl-5-[(5-chloro-4-methoxy-2-propan-2-ylphenyl)methyl]pyrimidine-2,4-diamine
PubChem CID59598548
Molecular FormulaC22H25ClN4O
Molecular Weight396.92 g/mol
Exact Mass396.17
IUPAC Name2-N-benzyl-5-[(5-chloro-4-methoxy-2-propan-2-ylphenyl)methyl]pyrimidine-2,4-diamine
SMILESCOc1cc(C(C)C)c(Cc2cnc(NCc3ccccc3)nc2N)cc1Cl
InChIInChI=1S/C22H25ClN4O/c1-14(2)18-11-20(28-3)19(23)10-16(18)9-17-13-26-22(27-21(17)24)25-12-15-7-5-4-6-8-15/h4-8,10-11,13-14H,9,12H2,1-3H3,(H3,24,25,26,27)
InChIKeyQRTIBDIRCPGNMX-UHFFFAOYSA-N
XLogP5.05
TPSA73.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.92
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-N-benzyl-5-[(5-chloro-4-methoxy-2-propan-2-ylphenyl)methyl]pyrimidine-2,4-diamine?
The IUPAC name of 2-N-benzyl-5-[(5-chloro-4-methoxy-2-propan-2-ylphenyl)methyl]pyrimidine-2,4-diamine (CID 59598548) is 2-N-benzyl-5-[(5-chloro-4-methoxy-2-propan-2-ylphenyl)methyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-benzyl-5-[(5-chloro-4-methoxy-2-propan-2-ylphenyl)methyl]pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-benzyl-5-[(5-chloro-4-methoxy-2-propan-2-ylphenyl)methyl]pyrimidine-2,4-diamine is COc1cc(C(C)C)c(Cc2cnc(NCc3ccccc3)nc2N)cc1Cl.
What is the InChIKey of 2-N-benzyl-5-[(5-chloro-4-methoxy-2-propan-2-ylphenyl)methyl]pyrimidine-2,4-diamine?
The InChIKey is QRTIBDIRCPGNMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN4O/c1-14(2)18-11-20(28-3)19(23)10-16(18)9-17-13-26-22(27-21(17)24)25-12-15-7-5-4-6-8-15/h4-8,10-11,13-14H,9,12H2,1-3H3,(H3,24,25,26,27).
What are the key properties of 2-N-benzyl-5-[(5-chloro-4-methoxy-2-propan-2-ylphenyl)methyl]pyrimidine-2,4-diamine?
2-N-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 5.05, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-benzyl-5-[(5-chloro-4-methoxy-2-propan-2-ylphenyl)methyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 59598548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).