4-N-[3-(2-methylpiperidin-1-yl)propyl]-6-(6-phenylmethoxycyclohexa-1,5-dien-1-yl)pyrimidine-2,4-diamine

C26H35N5O — CID 173226016

IUPAC4-N-[3-(2-methylpiperidin-1-yl)propyl]-6-(6-phenylmethoxycyclohexa-1,5-dien-1-yl)pyrimidine-2,4-diamine
SMILESCC1CCCCN1CCCNc1cc(C2=CCCC=C2OCc2ccccc2)nc(N)n1
InChIInChI=1S/C26H35N5O/c1-20-10-7-8-16-31(20)17-9-15-28-25-18-23(29-26(27)30-25)22-13-5-6-14-24(22)32-19-21-11-3-2-4-12-21/h2-4,11-14,18,20H,5-10,15-17,19H2,1H3,(H3,27,28,29,30)
InChIKeyQUIQKPSRHKPUAJ-UHFFFAOYSA-N
MW433.60 g/mol
LogP5.01
Rot. Bonds9

About 4-N-[3-(2-methylpiperidin-1-yl)propyl]-6-(6-phenylmethoxycyclohexa-1,5-dien-1-yl)pyrimidine-2,4-diamine

4-N-[3-(2-methylpiperidin-1-yl)propyl]-6-(6-phenylmethoxycyclohexa-1,5-dien-1-yl)pyrimidine-2,4-diamine (PubChem CID 173226016) has the molecular formula C26H35N5O and a molecular weight of 433.60 g/mol. Its IUPAC name is 4-N-[3-(2-methylpiperidin-1-yl)propyl]-6-(6-phenylmethoxycyclohexa-1,5-dien-1-yl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-[3-(2-methylpiperidin-1-yl)propyl]-6-(6-phenylmethoxycyclohexa-1,5-dien-1-yl)pyrimidine-2,4-diamine
PubChem CID173226016
Molecular FormulaC26H35N5O
Molecular Weight433.60 g/mol
Exact Mass433.28
IUPAC Name4-N-[3-(2-methylpiperidin-1-yl)propyl]-6-(6-phenylmethoxycyclohexa-1,5-dien-1-yl)pyrimidine-2,4-diamine
SMILESCC1CCCCN1CCCNc1cc(C2=CCCC=C2OCc2ccccc2)nc(N)n1
InChIInChI=1S/C26H35N5O/c1-20-10-7-8-16-31(20)17-9-15-28-25-18-23(29-26(27)30-25)22-13-5-6-14-24(22)32-19-21-11-3-2-4-12-21/h2-4,11-14,18,20H,5-10,15-17,19H2,1H3,(H3,27,28,29,30)
InChIKeyQUIQKPSRHKPUAJ-UHFFFAOYSA-N
XLogP5.01
TPSA76.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.60
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

6-ethoxy-2-N-[3-(2-methylpiperidin-1-yl)propyl]pyridine-2,5-diamine
CID 43261070
6-methoxy-2-N-[3-(2-methylpiperidin-1-yl)propyl]pyridine-2,5-diamine
CID 43261071
3-[(2R)-2-methylpiperidin-1-yl]-N-[(4-phenylmethoxyphenyl)methyl]propan-1-amine
CID 7337527
6-N,2-dimethyl-4-N-[3-(2-methylpiperidin-1-yl)propyl]pyrimidine-4,6-diamine
CID 80785894
2-[3-(2-methylpiperidin-1-yl)propylamino]pyridine-4-carboxylic acid
CID 43176732
4-N-(3-methylbutyl)-2-N-[3-(2-methylpiperidin-1-yl)propyl]pyrimidine-2,4-diamine
CID 154463494
N-[3-(2-methylpiperidin-1-yl)propyl]pyridazin-3-amine
CID 62483663
N-[3-(2-methylpiperidin-1-yl)propyl]-1H-indazol-3-amine
CID 3068040
4-ethoxy-N-[3-(2-methylpiperidin-1-yl)propyl]pyrimidin-2-amine
CID 115974404
2-[3-(2-methylpiperidin-1-yl)propylamino]pyrimidine-4-carboxylic acid
CID 107553233
2-[2-(2-methylpiperidin-1-yl)ethylamino]quinoline-4-carboxylic acid
CID 50806128
5,6-dimethyl-N-[3-(2-methylpiperidin-1-yl)propyl]-1,2,4-triazin-3-amine
CID 114448150

Frequently Asked Questions

What is the IUPAC name of 4-N-[3-(2-methylpiperidin-1-yl)propyl]-6-(6-phenylmethoxycyclohexa-1,5-dien-1-yl)pyrimidine-2,4-diamine?
The IUPAC name of 4-N-[3-(2-methylpiperidin-1-yl)propyl]-6-(6-phenylmethoxycyclohexa-1,5-dien-1-yl)pyrimidine-2,4-diamine (CID 173226016) is 4-N-[3-(2-methylpiperidin-1-yl)propyl]-6-(6-phenylmethoxycyclohexa-1,5-dien-1-yl)pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-[3-(2-methylpiperidin-1-yl)propyl]-6-(6-phenylmethoxycyclohexa-1,5-dien-1-yl)pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-[3-(2-methylpiperidin-1-yl)propyl]-6-(6-phenylmethoxycyclohexa-1,5-dien-1-yl)pyrimidine-2,4-diamine is CC1CCCCN1CCCNc1cc(C2=CCCC=C2OCc2ccccc2)nc(N)n1.
What is the InChIKey of 4-N-[3-(2-methylpiperidin-1-yl)propyl]-6-(6-phenylmethoxycyclohexa-1,5-dien-1-yl)pyrimidine-2,4-diamine?
The InChIKey is QUIQKPSRHKPUAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N5O/c1-20-10-7-8-16-31(20)17-9-15-28-25-18-23(29-26(27)30-25)22-13-5-6-14-24(22)32-19-21-11-3-2-4-12-21/h2-4,11-14,18,20H,5-10,15-17,19H2,1H3,(H3,27,28,29,30).
What are the key properties of 4-N-[3-(2-methylpiperidin-1-yl)propyl]-6-(6-phenylmethoxycyclohexa-1,5-dien-1-yl)pyrimidine-2,4-diamine?
4-N-[3-(2-methylpiperidin-1-yl)propyl]-6-(6-phenylmethoxycyclohexa-1,5-dien-1-yl)pyrimidine-2,4-diamine has a molecular weight of 433.60 g/mol, XLogP of 5.01, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[3-(2-methylpiperidin-1-yl)propyl]-6-(6-phenylmethoxycyclohexa-1,5-dien-1-yl)pyrimidine-2,4-diamine is sourced from PubChem (CID 173226016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).