4-N-butyl-6-[(3S)-oxolan-3-yl]-4-N-(pyridin-3-ylmethyl)pyrimidine-2,4-diamine

C18H25N5O — CID 126424556

IUPAC4-N-butyl-6-[(3S)-oxolan-3-yl]-4-N-(pyridin-3-ylmethyl)pyrimidine-2,4-diamine
SMILESCCCCN(Cc1cccnc1)c1cc([C@@H]2CCOC2)nc(N)n1
InChIInChI=1S/C18H25N5O/c1-2-3-8-23(12-14-5-4-7-20-11-14)17-10-16(21-18(19)22-17)15-6-9-24-13-15/h4-5,7,10-11,15H,2-3,6,8-9,12-13H2,1H3,(H2,19,21,22)/t15-/m1/s1
InChIKeyOIUOYKIUZRNKGA-OAHLLOKOSA-N
MW327.43 g/mol
LogP2.76
Rot. Bonds7

About 4-N-butyl-6-[(3S)-oxolan-3-yl]-4-N-(pyridin-3-ylmethyl)pyrimidine-2,4-diamine

4-N-butyl-6-[(3S)-oxolan-3-yl]-4-N-(pyridin-3-ylmethyl)pyrimidine-2,4-diamine (PubChem CID 126424556) has the molecular formula C18H25N5O and a molecular weight of 327.43 g/mol. Its IUPAC name is 4-N-butyl-6-[(3S)-oxolan-3-yl]-4-N-(pyridin-3-ylmethyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-butyl-6-[(3S)-oxolan-3-yl]-4-N-(pyridin-3-ylmethyl)pyrimidine-2,4-diamine
PubChem CID126424556
Molecular FormulaC18H25N5O
Molecular Weight327.43 g/mol
Exact Mass327.21
IUPAC Name4-N-butyl-6-[(3S)-oxolan-3-yl]-4-N-(pyridin-3-ylmethyl)pyrimidine-2,4-diamine
SMILESCCCCN(Cc1cccnc1)c1cc([C@@H]2CCOC2)nc(N)n1
InChIInChI=1S/C18H25N5O/c1-2-3-8-23(12-14-5-4-7-20-11-14)17-10-16(21-18(19)22-17)15-6-9-24-13-15/h4-5,7,10-11,15H,2-3,6,8-9,12-13H2,1H3,(H2,19,21,22)/t15-/m1/s1
InChIKeyOIUOYKIUZRNKGA-OAHLLOKOSA-N
XLogP2.76
TPSA77.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.43
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-N-butyl-6-[(3S)-oxolan-3-yl]-4-N-(pyridin-3-ylmethyl)pyrimidine-2,4-diamine with MolForge

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Related Compounds

4-N-benzyl-4-N-[2-(dimethylamino)ethyl]-6-[(3R)-oxolan-3-yl]pyrimidine-2,4-diamine
CID 126443450
4-N-benzyl-4-N-methyl-6-[(3S)-oxolan-3-yl]pyrimidine-2,4-diamine
CID 126423761
3-[[2-methyl-6-(oxolan-3-yl)pyrimidin-4-yl]-(pyridin-4-ylmethyl)amino]propan-1-ol
CID 118794411
4-N-methyl-6-(oxolan-3-yl)-4-N-(3-pyrazol-1-ylpropyl)pyrimidine-2,4-diamine
CID 119070495
2-[[4-[methyl(pyridin-3-ylmethyl)amino]-6-[(3R)-oxolan-3-yl]pyrimidin-2-yl]amino]ethanol
CID 126437837
4-N-(2-aminoethyl)-4-N-methyl-6-(oxolan-3-yl)pyrimidine-2,4-diamine
CID 53378714
N'-benzyl-N,N-dimethyl-N'-[2-methyl-6-(oxolan-3-yl)pyrimidin-4-yl]ethane-1,2-diamine
CID 119074155
4-N-methyl-4-N-[2-(1-methylpyrazol-4-yl)ethyl]-6-[(3S)-oxolan-3-yl]pyrimidine-2,4-diamine
CID 125176371
4-N-methyl-6-[(3R)-oxolan-3-yl]-4-N-[(3-pyridin-4-yl-1,2-oxazol-5-yl)methyl]pyrimidine-2,4-diamine
CID 126431503
N-[(4-fluorophenyl)methyl]-2-methyl-6-[(3S)-oxolan-3-yl]-N-(pyridin-4-ylmethyl)pyrimidin-4-amine
CID 126439203
N-[(4-fluorophenyl)methyl]-2-methyl-6-(oxolan-3-yl)-N-(pyridin-4-ylmethyl)pyrimidin-4-amine
CID 119067183
4-N-methyl-6-[(3S)-oxolan-3-yl]-4-N-[(4-propyl-1,2,4-triazol-3-yl)methyl]pyrimidine-2,4-diamine
CID 126430763

Frequently Asked Questions

What is the IUPAC name of 4-N-butyl-6-[(3S)-oxolan-3-yl]-4-N-(pyridin-3-ylmethyl)pyrimidine-2,4-diamine?
The IUPAC name of 4-N-butyl-6-[(3S)-oxolan-3-yl]-4-N-(pyridin-3-ylmethyl)pyrimidine-2,4-diamine (CID 126424556) is 4-N-butyl-6-[(3S)-oxolan-3-yl]-4-N-(pyridin-3-ylmethyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-butyl-6-[(3S)-oxolan-3-yl]-4-N-(pyridin-3-ylmethyl)pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-butyl-6-[(3S)-oxolan-3-yl]-4-N-(pyridin-3-ylmethyl)pyrimidine-2,4-diamine is CCCCN(Cc1cccnc1)c1cc([C@@H]2CCOC2)nc(N)n1.
What is the InChIKey of 4-N-butyl-6-[(3S)-oxolan-3-yl]-4-N-(pyridin-3-ylmethyl)pyrimidine-2,4-diamine?
The InChIKey is OIUOYKIUZRNKGA-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H25N5O/c1-2-3-8-23(12-14-5-4-7-20-11-14)17-10-16(21-18(19)22-17)15-6-9-24-13-15/h4-5,7,10-11,15H,2-3,6,8-9,12-13H2,1H3,(H2,19,21,22)/t15-/m1/s1.
What are the key properties of 4-N-butyl-6-[(3S)-oxolan-3-yl]-4-N-(pyridin-3-ylmethyl)pyrimidine-2,4-diamine?
4-N-butyl-6-[(3S)-oxolan-3-yl]-4-N-(pyridin-3-ylmethyl)pyrimidine-2,4-diamine has a molecular weight of 327.43 g/mol, XLogP of 2.76, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-butyl-6-[(3S)-oxolan-3-yl]-4-N-(pyridin-3-ylmethyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 126424556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).