N-[3-(azepan-1-yl)propyl]-N-methyl-6-[(3S)-oxolan-3-yl]pyrimidin-4-amine

C18H30N4O — CID 126444002

IUPACN-[3-(azepan-1-yl)propyl]-N-methyl-6-[(3S)-oxolan-3-yl]pyrimidin-4-amine
SMILESCN(CCCN1CCCCCC1)c1cc([C@@H]2CCOC2)ncn1
InChIInChI=1S/C18H30N4O/c1-21(8-6-11-22-9-4-2-3-5-10-22)18-13-17(19-15-20-18)16-7-12-23-14-16/h13,15-16H,2-12,14H2,1H3/t16-/m1/s1
InChIKeyTWKOYSCOFKSBRY-MRXNPFEDSA-N
MW318.46 g/mol
LogP2.68
Rot. Bonds6

About N-[3-(azepan-1-yl)propyl]-N-methyl-6-[(3S)-oxolan-3-yl]pyrimidin-4-amine

N-[3-(azepan-1-yl)propyl]-N-methyl-6-[(3S)-oxolan-3-yl]pyrimidin-4-amine (PubChem CID 126444002) has the molecular formula C18H30N4O and a molecular weight of 318.46 g/mol. Its IUPAC name is N-[3-(azepan-1-yl)propyl]-N-methyl-6-[(3S)-oxolan-3-yl]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[3-(azepan-1-yl)propyl]-N-methyl-6-[(3S)-oxolan-3-yl]pyrimidin-4-amine
PubChem CID126444002
Molecular FormulaC18H30N4O
Molecular Weight318.46 g/mol
Exact Mass318.24
IUPAC NameN-[3-(azepan-1-yl)propyl]-N-methyl-6-[(3S)-oxolan-3-yl]pyrimidin-4-amine
SMILESCN(CCCN1CCCCCC1)c1cc([C@@H]2CCOC2)ncn1
InChIInChI=1S/C18H30N4O/c1-21(8-6-11-22-9-4-2-3-5-10-22)18-13-17(19-15-20-18)16-7-12-23-14-16/h13,15-16H,2-12,14H2,1H3/t16-/m1/s1
InChIKeyTWKOYSCOFKSBRY-MRXNPFEDSA-N
XLogP2.68
TPSA41.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.46
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-methyl-N-[2-(1-methylpyrazol-4-yl)ethyl]-6-(oxolan-3-yl)pyrimidin-4-amine
CID 118769126
6-[(3S)-oxolan-3-yl]-N-(3-pyrrolidin-1-ylpropyl)pyrimidin-4-amine
CID 126444749
N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N-methyl-6-(oxolan-3-yl)pyrimidin-4-amine
CID 118778875
2-[cyclohexyl-[6-[(3S)-oxolan-3-yl]pyrimidin-4-yl]amino]ethanol
CID 125171874
4-N-methyl-6-(oxolan-3-yl)-4-N-(3-pyrazol-1-ylpropyl)pyrimidine-2,4-diamine
CID 119070495
N-methyl-6-[(3S)-oxolan-3-yl]-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]pyrimidin-4-amine
CID 126451956
6-fluoro-N-methyl-N-(2-pyrrolidin-1-ylethyl)pyrimidin-4-amine
CID 115416967
4-N-(2-aminoethyl)-4-N-methyl-6-(oxolan-3-yl)pyrimidine-2,4-diamine
CID 53378714
2-methyl-6-(oxolan-3-yl)-N-(4-pyrrolidin-1-ylbutyl)pyrimidin-4-amine
CID 119070768
6-(3-aminocyclobutyl)-N-methyl-N-[2-(oxan-4-yl)ethyl]pyrimidin-4-amine;dihydrochloride
CID 154901907
1-[4-[methyl-[3-(1-methylimidazol-2-yl)propyl]amino]-6-(oxolan-3-yl)pyrimidin-2-yl]azetidin-3-ol
CID 119071470
N,N,N'-trimethyl-N'-[2-methyl-6-(oxolan-3-yl)pyrimidin-4-yl]ethane-1,2-diamine
CID 119064787

Frequently Asked Questions

What is the IUPAC name of N-[3-(azepan-1-yl)propyl]-N-methyl-6-[(3S)-oxolan-3-yl]pyrimidin-4-amine?
The IUPAC name of N-[3-(azepan-1-yl)propyl]-N-methyl-6-[(3S)-oxolan-3-yl]pyrimidin-4-amine (CID 126444002) is N-[3-(azepan-1-yl)propyl]-N-methyl-6-[(3S)-oxolan-3-yl]pyrimidin-4-amine.
What is the SMILES notation for N-[3-(azepan-1-yl)propyl]-N-methyl-6-[(3S)-oxolan-3-yl]pyrimidin-4-amine?
The canonical SMILES for N-[3-(azepan-1-yl)propyl]-N-methyl-6-[(3S)-oxolan-3-yl]pyrimidin-4-amine is CN(CCCN1CCCCCC1)c1cc([C@@H]2CCOC2)ncn1.
What is the InChIKey of N-[3-(azepan-1-yl)propyl]-N-methyl-6-[(3S)-oxolan-3-yl]pyrimidin-4-amine?
The InChIKey is TWKOYSCOFKSBRY-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H30N4O/c1-21(8-6-11-22-9-4-2-3-5-10-22)18-13-17(19-15-20-18)16-7-12-23-14-16/h13,15-16H,2-12,14H2,1H3/t16-/m1/s1.
What are the key properties of N-[3-(azepan-1-yl)propyl]-N-methyl-6-[(3S)-oxolan-3-yl]pyrimidin-4-amine?
N-[3-(azepan-1-yl)propyl]-N-methyl-6-[(3S)-oxolan-3-yl]pyrimidin-4-amine has a molecular weight of 318.46 g/mol, XLogP of 2.68, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(azepan-1-yl)propyl]-N-methyl-6-[(3S)-oxolan-3-yl]pyrimidin-4-amine is sourced from PubChem (CID 126444002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).