N-(3,4-dihydro-2H-chromen-2-ylmethyl)-N'-pyrimidin-4-ylpropane-1,3-diamine

C17H22N4O — CID 18694195

IUPACN-(3,4-dihydro-2H-chromen-2-ylmethyl)-N'-pyrimidin-4-ylpropane-1,3-diamine
SMILESc1ccc2c(c1)CCC(CNCCCNc1ccncn1)O2
InChIInChI=1S/C17H22N4O/c1-2-5-16-14(4-1)6-7-15(22-16)12-18-9-3-10-20-17-8-11-19-13-21-17/h1-2,4-5,8,11,13,15,18H,3,6-7,9-10,12H2,(H,19,20,21)
InChIKeyUXYGJIVNFBVSQS-UHFFFAOYSA-N
MW298.39 g/mol
LogP2.26
Rot. Bonds7

About N-(3,4-dihydro-2H-chromen-2-ylmethyl)-N'-pyrimidin-4-ylpropane-1,3-diamine

N-(3,4-dihydro-2H-chromen-2-ylmethyl)-N'-pyrimidin-4-ylpropane-1,3-diamine (PubChem CID 18694195) has the molecular formula C17H22N4O and a molecular weight of 298.39 g/mol. Its IUPAC name is N-(3,4-dihydro-2H-chromen-2-ylmethyl)-N'-pyrimidin-4-ylpropane-1,3-diamine.

Molecular Properties

Compound NameN-(3,4-dihydro-2H-chromen-2-ylmethyl)-N'-pyrimidin-4-ylpropane-1,3-diamine
PubChem CID18694195
Molecular FormulaC17H22N4O
Molecular Weight298.39 g/mol
Exact Mass298.18
IUPAC NameN-(3,4-dihydro-2H-chromen-2-ylmethyl)-N'-pyrimidin-4-ylpropane-1,3-diamine
SMILESc1ccc2c(c1)CCC(CNCCCNc1ccncn1)O2
InChIInChI=1S/C17H22N4O/c1-2-5-16-14(4-1)6-7-15(22-16)12-18-9-3-10-20-17-8-11-19-13-21-17/h1-2,4-5,8,11,13,15,18H,3,6-7,9-10,12H2,(H,19,20,21)
InChIKeyUXYGJIVNFBVSQS-UHFFFAOYSA-N
XLogP2.26
TPSA59.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.39
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-(3,4-dihydro-2H-chromen-2-ylmethyl)-N'-pyrimidin-4-ylpropane-1,3-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-N-[2-(4-fluorophenoxy)ethyl]-2-N-(1-phenylethyl)pyrimidine-2,4-diamine
CID 44393134
5-[(4-Butoxyphenyl)methyl]pyrimidine-2,4-diamine
CID 623352
(S)-N2-(2-(4-fluorophenoxy)ethyl)-N4-(1-phenylethyl)pyridine-2,4-diamine
CID 10450593
5-(4-Methoxy-3,5-dipropenyl-benzyl)-pyrimidine-2,4-diamine
CID 14570150
N*2*-(2-Phenoxy-ethyl)-N*4*-((S)-1-phenyl-ethyl)-pyridine-2,4-diamine
CID 44393073
2-N-[2-(4-fluorophenoxy)ethyl]-4-N-[(1S)-1-phenylethyl]pyrimidine-2,4-diamine
CID 44393169
N*4*-(2-Phenoxy-ethyl)-N*2*-((S)-1-phenyl-ethyl)-pyridine-2,4-diamine
CID 44393192
4-N-[2-(4-fluorophenoxy)ethyl]-2-N-[(1S)-1-phenylethyl]pyridine-2,4-diamine
CID 44393193
2-(6-(4-(4-Aminopyrimidin-2-yloxy)piperidin-1-yl)-5-fluoropyrimidin-4-yloxy)benzonitrile
CID 46879893
5-(4-Isobutoxy-benzyl)-pyrimidine-2,4-diamine
CID 739795
2,4-Pyrimidinediamine, 5-[[4-(1-methylethoxy)phenyl]methyl]-
CID 826184
5-[(4-Benzyloxy)benzyl]-2,4-diaminopyrimidine
CID 463128

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dihydro-2H-chromen-2-ylmethyl)-N'-pyrimidin-4-ylpropane-1,3-diamine?
The IUPAC name of N-(3,4-dihydro-2H-chromen-2-ylmethyl)-N'-pyrimidin-4-ylpropane-1,3-diamine (CID 18694195) is N-(3,4-dihydro-2H-chromen-2-ylmethyl)-N'-pyrimidin-4-ylpropane-1,3-diamine.
What is the SMILES notation for N-(3,4-dihydro-2H-chromen-2-ylmethyl)-N'-pyrimidin-4-ylpropane-1,3-diamine?
The canonical SMILES for N-(3,4-dihydro-2H-chromen-2-ylmethyl)-N'-pyrimidin-4-ylpropane-1,3-diamine is c1ccc2c(c1)CCC(CNCCCNc1ccncn1)O2.
What is the InChIKey of N-(3,4-dihydro-2H-chromen-2-ylmethyl)-N'-pyrimidin-4-ylpropane-1,3-diamine?
The InChIKey is UXYGJIVNFBVSQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O/c1-2-5-16-14(4-1)6-7-15(22-16)12-18-9-3-10-20-17-8-11-19-13-21-17/h1-2,4-5,8,11,13,15,18H,3,6-7,9-10,12H2,(H,19,20,21).
What are the key properties of N-(3,4-dihydro-2H-chromen-2-ylmethyl)-N'-pyrimidin-4-ylpropane-1,3-diamine?
N-(3,4-dihydro-2H-chromen-2-ylmethyl)-N'-pyrimidin-4-ylpropane-1,3-diamine has a molecular weight of 298.39 g/mol, XLogP of 2.26, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dihydro-2H-chromen-2-ylmethyl)-N'-pyrimidin-4-ylpropane-1,3-diamine is sourced from PubChem (CID 18694195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).