4-N-benzyl-2-N-[(2-chlorophenyl)methyl]-4-N-propan-2-ylpyrimidine-2,4-diamine

C21H23ClN4 — CID 112891807

IUPAC4-N-benzyl-2-N-[(2-chlorophenyl)methyl]-4-N-propan-2-ylpyrimidine-2,4-diamine
SMILESCC(C)N(Cc1ccccc1)c1ccnc(NCc2ccccc2Cl)n1
InChIInChI=1S/C21H23ClN4/c1-16(2)26(15-17-8-4-3-5-9-17)20-12-13-23-21(25-20)24-14-18-10-6-7-11-19(18)22/h3-13,16H,14-15H2,1-2H3,(H,23,24,25)
InChIKeyKVONLTMLGJPCBY-UHFFFAOYSA-N
MW366.90 g/mol
LogP5.16
Rot. Bonds7

About 4-N-benzyl-2-N-[(2-chlorophenyl)methyl]-4-N-propan-2-ylpyrimidine-2,4-diamine

4-N-benzyl-2-N-[(2-chlorophenyl)methyl]-4-N-propan-2-ylpyrimidine-2,4-diamine (PubChem CID 112891807) has the molecular formula C21H23ClN4 and a molecular weight of 366.90 g/mol. Its IUPAC name is 4-N-benzyl-2-N-[(2-chlorophenyl)methyl]-4-N-propan-2-ylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-benzyl-2-N-[(2-chlorophenyl)methyl]-4-N-propan-2-ylpyrimidine-2,4-diamine
PubChem CID112891807
Molecular FormulaC21H23ClN4
Molecular Weight366.90 g/mol
Exact Mass366.16
IUPAC Name4-N-benzyl-2-N-[(2-chlorophenyl)methyl]-4-N-propan-2-ylpyrimidine-2,4-diamine
SMILESCC(C)N(Cc1ccccc1)c1ccnc(NCc2ccccc2Cl)n1
InChIInChI=1S/C21H23ClN4/c1-16(2)26(15-17-8-4-3-5-9-17)20-12-13-23-21(25-20)24-14-18-10-6-7-11-19(18)22/h3-13,16H,14-15H2,1-2H3,(H,23,24,25)
InChIKeyKVONLTMLGJPCBY-UHFFFAOYSA-N
XLogP5.16
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.90
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-N-benzyl-2-N-(2-chlorophenyl)-4-N-propan-2-ylpyrimidine-2,4-diamine
CID 112900027
4-N-benzyl-4-N-propan-2-yl-2-N-(pyridin-4-ylmethyl)pyrimidine-2,4-diamine
CID 112893856
4-N-benzyl-4-N-propan-2-yl-2-N-(pyridin-2-ylmethyl)pyrimidine-2,4-diamine
CID 112893329
4-N-benzyl-4-N-propan-2-yl-2-N-prop-2-enylpyrimidine-2,4-diamine
CID 112882729
4-N-benzyl-2-N-phenyl-4-N-propan-2-ylpyrimidine-2,4-diamine
CID 112900009
4-N-benzyl-6-N-[(2-chlorophenyl)methyl]-2-methyl-4-N-propan-2-ylpyrimidine-4,6-diamine
CID 112872608
N-benzyl-2-chloro-N-propan-2-ylpyrimidin-4-amine
CID 55065278
2-N,4-N-dibenzyl-2-N-methyl-4-N-propan-2-ylpyrimidine-2,4-diamine
CID 112891002
4-[[4-[benzyl(propan-2-yl)amino]pyrimidin-2-yl]amino]benzonitrile
CID 112900070
4-N-[(2-chlorophenyl)methyl]-2-N-(1-phenylethyl)pyrimidine-2,4-diamine
CID 112890674
2-N-benzyl-4-N-(2-chlorophenyl)-2-N-propan-2-ylpyrimidine-2,4-diamine
CID 112900090
4-N-benzyl-6-methyl-4-N-propan-2-yl-2-N-(pyridin-2-ylmethyl)pyrimidine-2,4-diamine
CID 112919288

Frequently Asked Questions

What is the IUPAC name of 4-N-benzyl-2-N-[(2-chlorophenyl)methyl]-4-N-propan-2-ylpyrimidine-2,4-diamine?
The IUPAC name of 4-N-benzyl-2-N-[(2-chlorophenyl)methyl]-4-N-propan-2-ylpyrimidine-2,4-diamine (CID 112891807) is 4-N-benzyl-2-N-[(2-chlorophenyl)methyl]-4-N-propan-2-ylpyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-benzyl-2-N-[(2-chlorophenyl)methyl]-4-N-propan-2-ylpyrimidine-2,4-diamine?
The canonical SMILES for 4-N-benzyl-2-N-[(2-chlorophenyl)methyl]-4-N-propan-2-ylpyrimidine-2,4-diamine is CC(C)N(Cc1ccccc1)c1ccnc(NCc2ccccc2Cl)n1.
What is the InChIKey of 4-N-benzyl-2-N-[(2-chlorophenyl)methyl]-4-N-propan-2-ylpyrimidine-2,4-diamine?
The InChIKey is KVONLTMLGJPCBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN4/c1-16(2)26(15-17-8-4-3-5-9-17)20-12-13-23-21(25-20)24-14-18-10-6-7-11-19(18)22/h3-13,16H,14-15H2,1-2H3,(H,23,24,25).
What are the key properties of 4-N-benzyl-2-N-[(2-chlorophenyl)methyl]-4-N-propan-2-ylpyrimidine-2,4-diamine?
4-N-benzyl-2-N-[(2-chlorophenyl)methyl]-4-N-propan-2-ylpyrimidine-2,4-diamine has a molecular weight of 366.90 g/mol, XLogP of 5.16, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-benzyl-2-N-[(2-chlorophenyl)methyl]-4-N-propan-2-ylpyrimidine-2,4-diamine is sourced from PubChem (CID 112891807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).