4-N-(3-chlorophenyl)-5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)cyclohexa-2,4-dien-1-yl]pyrimidine-2,4-diamine

C23H28ClN5O — CID 163772582

IUPAC4-N-(3-chlorophenyl)-5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)cyclohexa-2,4-dien-1-yl]pyrimidine-2,4-diamine
SMILESCc1cnc(NC2C=CC(OCCN3CCCC3)=CC2)nc1Nc1cccc(Cl)c1
InChIInChI=1S/C23H28ClN5O/c1-17-16-25-23(28-22(17)26-20-6-4-5-18(24)15-20)27-19-7-9-21(10-8-19)30-14-13-29-11-2-3-12-29/h4-7,9-10,15-16,19H,2-3,8,11-14H2,1H3,(H2,25,26,27,28)
InChIKeyMHSAEAAXHKJVPO-UHFFFAOYSA-N
MW425.96 g/mol
LogP4.92
Rot. Bonds8

About 4-N-(3-chlorophenyl)-5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)cyclohexa-2,4-dien-1-yl]pyrimidine-2,4-diamine

4-N-(3-chlorophenyl)-5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)cyclohexa-2,4-dien-1-yl]pyrimidine-2,4-diamine (PubChem CID 163772582) has the molecular formula C23H28ClN5O and a molecular weight of 425.96 g/mol. Its IUPAC name is 4-N-(3-chlorophenyl)-5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)cyclohexa-2,4-dien-1-yl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(3-chlorophenyl)-5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)cyclohexa-2,4-dien-1-yl]pyrimidine-2,4-diamine
PubChem CID163772582
Molecular FormulaC23H28ClN5O
Molecular Weight425.96 g/mol
Exact Mass425.20
IUPAC Name4-N-(3-chlorophenyl)-5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)cyclohexa-2,4-dien-1-yl]pyrimidine-2,4-diamine
SMILESCc1cnc(NC2C=CC(OCCN3CCCC3)=CC2)nc1Nc1cccc(Cl)c1
InChIInChI=1S/C23H28ClN5O/c1-17-16-25-23(28-22(17)26-20-6-4-5-18(24)15-20)27-19-7-9-21(10-8-19)30-14-13-29-11-2-3-12-29/h4-7,9-10,15-16,19H,2-3,8,11-14H2,1H3,(H2,25,26,27,28)
InChIKeyMHSAEAAXHKJVPO-UHFFFAOYSA-N
XLogP4.92
TPSA62.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.96
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-N-(3-chlorophenyl)-5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;4-N-(4-chlorophenyl)-5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;4-N-(3-methoxyphenyl)-5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;5-methyl-4-N-(4-methylphenyl)-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;3-[[5-methyl-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]amino]phenol
CID 161465971
4-N-(3-chlorophenyl)-2-N,5-dimethylpyrimidine-2,4-diamine
CID 80761118
4-N-[4-(3-tert-butylanilino)-5-methylpyrimidin-2-yl]-5-methyl-6-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine
CID 66637732
N-tert-butyl-3-[[5-methyl-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]amino]benzenesulfonamide;molecular hydrogen
CID 163298223
5-methyl-4-N-naphthalen-1-yl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine
CID 16722731
N-[3-(tert-butylamino)sulfanylphenyl]-5-methyl-2-[4-(2-pyrrolidin-1-ylethoxy)phenoxy]pyrimidin-4-amine
CID 145207967
5-chloro-4-N-[2-(methylsulfanylamino)phenyl]-2-N-[3-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine
CID 143861932
4-N-(4-chlorophenyl)-4-N,5-dimethyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine
CID 44815734
4-N-(3-aminophenyl)-5-methyl-2-N-(3-pyrrolidin-1-ylsulfanylphenyl)pyrimidine-2,4-diamine
CID 162521119
4-(2,4-dichloro-5-methoxyanilino)-2-[3-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidine-5-carbonitrile
CID 16722625
4-N-(3-chlorophenyl)-6-N-[1-[[methoxy(methyl)phosphoryl]methyl]piperidin-4-yl]pyrimido[5,4-d]pyrimidine-4,6-diamine
CID 57009604
N-(3-chlorophenyl)-7-(2-pyrrolidin-1-ylethyl)-7,8-dihydro-[1,4]dioxino[2,3-g]quinazolin-4-amine
CID 142677265

Frequently Asked Questions

What is the IUPAC name of 4-N-(3-chlorophenyl)-5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)cyclohexa-2,4-dien-1-yl]pyrimidine-2,4-diamine?
The IUPAC name of 4-N-(3-chlorophenyl)-5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)cyclohexa-2,4-dien-1-yl]pyrimidine-2,4-diamine (CID 163772582) is 4-N-(3-chlorophenyl)-5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)cyclohexa-2,4-dien-1-yl]pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(3-chlorophenyl)-5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)cyclohexa-2,4-dien-1-yl]pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(3-chlorophenyl)-5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)cyclohexa-2,4-dien-1-yl]pyrimidine-2,4-diamine is Cc1cnc(NC2C=CC(OCCN3CCCC3)=CC2)nc1Nc1cccc(Cl)c1.
What is the InChIKey of 4-N-(3-chlorophenyl)-5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)cyclohexa-2,4-dien-1-yl]pyrimidine-2,4-diamine?
The InChIKey is MHSAEAAXHKJVPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28ClN5O/c1-17-16-25-23(28-22(17)26-20-6-4-5-18(24)15-20)27-19-7-9-21(10-8-19)30-14-13-29-11-2-3-12-29/h4-7,9-10,15-16,19H,2-3,8,11-14H2,1H3,(H2,25,26,27,28).
What are the key properties of 4-N-(3-chlorophenyl)-5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)cyclohexa-2,4-dien-1-yl]pyrimidine-2,4-diamine?
4-N-(3-chlorophenyl)-5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)cyclohexa-2,4-dien-1-yl]pyrimidine-2,4-diamine has a molecular weight of 425.96 g/mol, XLogP of 4.92, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(3-chlorophenyl)-5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)cyclohexa-2,4-dien-1-yl]pyrimidine-2,4-diamine is sourced from PubChem (CID 163772582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).