5-[4-[(4-chlorophenyl)methylamino]cyclohexa-1,2,3-trien-1-yl]-6-(phenylmethoxymethyl)pyrimidine-2,4-diamine

C25H24ClN5O — CID 176543689

IUPAC5-[4-[(4-chlorophenyl)methylamino]cyclohexa-1,2,3-trien-1-yl]-6-(phenylmethoxymethyl)pyrimidine-2,4-diamine
SMILESNc1nc(N)c(C2=C=C=C(NCc3ccc(Cl)cc3)CC2)c(COCc2ccccc2)n1
InChIInChI=1S/C25H24ClN5O/c26-20-10-6-17(7-11-20)14-29-21-12-8-19(9-13-21)23-22(30-25(28)31-24(23)27)16-32-15-18-4-2-1-3-5-18/h1-7,10-11,29H,8,12,14-16H2,(H4,27,28,30,31)
InChIKeyDXGRSKXEQYKSBA-UHFFFAOYSA-N
MW445.95 g/mol
LogP4.62
Rot. Bonds8

About 5-[4-[(4-chlorophenyl)methylamino]cyclohexa-1,2,3-trien-1-yl]-6-(phenylmethoxymethyl)pyrimidine-2,4-diamine

5-[4-[(4-chlorophenyl)methylamino]cyclohexa-1,2,3-trien-1-yl]-6-(phenylmethoxymethyl)pyrimidine-2,4-diamine (PubChem CID 176543689) has the molecular formula C25H24ClN5O and a molecular weight of 445.95 g/mol. Its IUPAC name is 5-[4-[(4-chlorophenyl)methylamino]cyclohexa-1,2,3-trien-1-yl]-6-(phenylmethoxymethyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-[4-[(4-chlorophenyl)methylamino]cyclohexa-1,2,3-trien-1-yl]-6-(phenylmethoxymethyl)pyrimidine-2,4-diamine
PubChem CID176543689
Molecular FormulaC25H24ClN5O
Molecular Weight445.95 g/mol
Exact Mass445.17
IUPAC Name5-[4-[(4-chlorophenyl)methylamino]cyclohexa-1,2,3-trien-1-yl]-6-(phenylmethoxymethyl)pyrimidine-2,4-diamine
SMILESNc1nc(N)c(C2=C=C=C(NCc3ccc(Cl)cc3)CC2)c(COCc2ccccc2)n1
InChIInChI=1S/C25H24ClN5O/c26-20-10-6-17(7-11-20)14-29-21-12-8-19(9-13-21)23-22(30-25(28)31-24(23)27)16-32-15-18-4-2-1-3-5-18/h1-7,10-11,29H,8,12,14-16H2,(H4,27,28,30,31)
InChIKeyDXGRSKXEQYKSBA-UHFFFAOYSA-N
XLogP4.62
TPSA99.08 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.95
LogP ≤ 54.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

5-[4-(aminomethyl)phenyl]-6-(phenylmethoxymethyl)pyrimidine-2,4-diamine
CID 11660043
4-chloro-N-[4-[2,4-diamino-6-(phenylmethoxymethyl)pyrimidin-5-yl]phenyl]benzamide
CID 11155398
5-[4-(1H-imidazol-2-ylmethylamino)phenyl]-6-(phenylmethoxymethyl)pyrimidine-2,4-diamine
CID 11773987
N-[4-[2,4-diamino-6-(phenylmethoxymethyl)pyrimidin-5-yl]phenyl]-2-phenylmethoxyacetamide
CID 11178863
5-[4-[(4-methylphenyl)methylamino]phenyl]-4-(phenylmethoxymethyl)pyrimidin-2-amine
CID 70830445
N-[4-[2,4-diamino-6-(phenylmethoxymethyl)pyrimidin-5-yl]phenyl]-2-pyridin-3-ylacetamide
CID 11846799
N-benzyl-4-chloroaniline chloride
CID 45109713
5-[4-chloro-3-[(4-chlorophenyl)methylamino]phenyl]-6-ethylpyrimidine-2,4-diamine
CID 134112066
6-[(4-benzylpiperazin-1-yl)methyl]-2-N-[(4-chlorophenyl)methyl]-1,3,5-triazine-2,4-diamine
CID 66507575
2-methyl-N-[[4-(phenylmethoxymethyl)phenyl]methyl]propan-2-amine
CID 62446348
4-N-[[4-(phenylmethoxymethyl)phenyl]methyl]pyrido[2,3-d]pyrimidine-4,7-diamine
CID 133409461
4-(phenylmethoxymethyl)aniline
CID 11701294

Frequently Asked Questions

What is the IUPAC name of 5-[4-[(4-chlorophenyl)methylamino]cyclohexa-1,2,3-trien-1-yl]-6-(phenylmethoxymethyl)pyrimidine-2,4-diamine?
The IUPAC name of 5-[4-[(4-chlorophenyl)methylamino]cyclohexa-1,2,3-trien-1-yl]-6-(phenylmethoxymethyl)pyrimidine-2,4-diamine (CID 176543689) is 5-[4-[(4-chlorophenyl)methylamino]cyclohexa-1,2,3-trien-1-yl]-6-(phenylmethoxymethyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 5-[4-[(4-chlorophenyl)methylamino]cyclohexa-1,2,3-trien-1-yl]-6-(phenylmethoxymethyl)pyrimidine-2,4-diamine?
The canonical SMILES for 5-[4-[(4-chlorophenyl)methylamino]cyclohexa-1,2,3-trien-1-yl]-6-(phenylmethoxymethyl)pyrimidine-2,4-diamine is Nc1nc(N)c(C2=C=C=C(NCc3ccc(Cl)cc3)CC2)c(COCc2ccccc2)n1.
What is the InChIKey of 5-[4-[(4-chlorophenyl)methylamino]cyclohexa-1,2,3-trien-1-yl]-6-(phenylmethoxymethyl)pyrimidine-2,4-diamine?
The InChIKey is DXGRSKXEQYKSBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClN5O/c26-20-10-6-17(7-11-20)14-29-21-12-8-19(9-13-21)23-22(30-25(28)31-24(23)27)16-32-15-18-4-2-1-3-5-18/h1-7,10-11,29H,8,12,14-16H2,(H4,27,28,30,31).
What are the key properties of 5-[4-[(4-chlorophenyl)methylamino]cyclohexa-1,2,3-trien-1-yl]-6-(phenylmethoxymethyl)pyrimidine-2,4-diamine?
5-[4-[(4-chlorophenyl)methylamino]cyclohexa-1,2,3-trien-1-yl]-6-(phenylmethoxymethyl)pyrimidine-2,4-diamine has a molecular weight of 445.95 g/mol, XLogP of 4.62, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(4-chlorophenyl)methylamino]cyclohexa-1,2,3-trien-1-yl]-6-(phenylmethoxymethyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 176543689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).