2-N-(4-chlorophenyl)-4-N-[(3,5-difluorophenyl)methyl]-4-N-[3-(dimethylamino)propyl]-6-methylpyrimidine-2,4-diamine

C23H26ClF2N5 — CID 44523651

IUPAC2-N-(4-chlorophenyl)-4-N-[(3,5-difluorophenyl)methyl]-4-N-[3-(dimethylamino)propyl]-6-methylpyrimidine-2,4-diamine
SMILESCc1cc(N(CCCN(C)C)Cc2cc(F)cc(F)c2)nc(Nc2ccc(Cl)cc2)n1
InChIInChI=1S/C23H26ClF2N5/c1-16-11-22(29-23(27-16)28-21-7-5-18(24)6-8-21)31(10-4-9-30(2)3)15-17-12-19(25)14-20(26)13-17/h5-8,11-14H,4,9-10,15H2,1-3H3,(H,27,28,29)
InChIKeyKVJKCPOERVTCFC-UHFFFAOYSA-N
MW445.95 g/mol
LogP5.42
Rot. Bonds9

About 2-N-(4-chlorophenyl)-4-N-[(3,5-difluorophenyl)methyl]-4-N-[3-(dimethylamino)propyl]-6-methylpyrimidine-2,4-diamine

2-N-(4-chlorophenyl)-4-N-[(3,5-difluorophenyl)methyl]-4-N-[3-(dimethylamino)propyl]-6-methylpyrimidine-2,4-diamine (PubChem CID 44523651) has the molecular formula C23H26ClF2N5 and a molecular weight of 445.95 g/mol. Its IUPAC name is 2-N-(4-chlorophenyl)-4-N-[(3,5-difluorophenyl)methyl]-4-N-[3-(dimethylamino)propyl]-6-methylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-(4-chlorophenyl)-4-N-[(3,5-difluorophenyl)methyl]-4-N-[3-(dimethylamino)propyl]-6-methylpyrimidine-2,4-diamine
PubChem CID44523651
Molecular FormulaC23H26ClF2N5
Molecular Weight445.95 g/mol
Exact Mass445.18
IUPAC Name2-N-(4-chlorophenyl)-4-N-[(3,5-difluorophenyl)methyl]-4-N-[3-(dimethylamino)propyl]-6-methylpyrimidine-2,4-diamine
SMILESCc1cc(N(CCCN(C)C)Cc2cc(F)cc(F)c2)nc(Nc2ccc(Cl)cc2)n1
InChIInChI=1S/C23H26ClF2N5/c1-16-11-22(29-23(27-16)28-21-7-5-18(24)6-8-21)31(10-4-9-30(2)3)15-17-12-19(25)14-20(26)13-17/h5-8,11-14H,4,9-10,15H2,1-3H3,(H,27,28,29)
InChIKeyKVJKCPOERVTCFC-UHFFFAOYSA-N
XLogP5.42
TPSA44.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.95
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-N-(4-chlorophenyl)-4-N-[(3,5-difluorophenyl)methyl]-4-N-[3-(dimethylamino)propyl]-6-methylpyrimidine-2,4-diamine?
The IUPAC name of 2-N-(4-chlorophenyl)-4-N-[(3,5-difluorophenyl)methyl]-4-N-[3-(dimethylamino)propyl]-6-methylpyrimidine-2,4-diamine (CID 44523651) is 2-N-(4-chlorophenyl)-4-N-[(3,5-difluorophenyl)methyl]-4-N-[3-(dimethylamino)propyl]-6-methylpyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-(4-chlorophenyl)-4-N-[(3,5-difluorophenyl)methyl]-4-N-[3-(dimethylamino)propyl]-6-methylpyrimidine-2,4-diamine?
The canonical SMILES for 2-N-(4-chlorophenyl)-4-N-[(3,5-difluorophenyl)methyl]-4-N-[3-(dimethylamino)propyl]-6-methylpyrimidine-2,4-diamine is Cc1cc(N(CCCN(C)C)Cc2cc(F)cc(F)c2)nc(Nc2ccc(Cl)cc2)n1.
What is the InChIKey of 2-N-(4-chlorophenyl)-4-N-[(3,5-difluorophenyl)methyl]-4-N-[3-(dimethylamino)propyl]-6-methylpyrimidine-2,4-diamine?
The InChIKey is KVJKCPOERVTCFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClF2N5/c1-16-11-22(29-23(27-16)28-21-7-5-18(24)6-8-21)31(10-4-9-30(2)3)15-17-12-19(25)14-20(26)13-17/h5-8,11-14H,4,9-10,15H2,1-3H3,(H,27,28,29).
What are the key properties of 2-N-(4-chlorophenyl)-4-N-[(3,5-difluorophenyl)methyl]-4-N-[3-(dimethylamino)propyl]-6-methylpyrimidine-2,4-diamine?
2-N-(4-chlorophenyl)-4-N-[(3,5-difluorophenyl)methyl]-4-N-[3-(dimethylamino)propyl]-6-methylpyrimidine-2,4-diamine has a molecular weight of 445.95 g/mol, XLogP of 5.42, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(4-chlorophenyl)-4-N-[(3,5-difluorophenyl)methyl]-4-N-[3-(dimethylamino)propyl]-6-methylpyrimidine-2,4-diamine is sourced from PubChem (CID 44523651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).