(1R,5S)-3-(2-methyl-5-propylpyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octane

C14H22N4 — CID 50985290

IUPAC(1R,5S)-3-(2-methyl-5-propylpyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octane
SMILESCCCc1cnc(C)nc1N1C[C@H]2CC[C@@H](C1)N2
InChIInChI=1S/C14H22N4/c1-3-4-11-7-15-10(2)16-14(11)18-8-12-5-6-13(9-18)17-12/h7,12-13,17H,3-6,8-9H2,1-2H3/t12-,13+
InChIKeyNTFUWWVWVGGZOS-BETUJISGSA-N
MW246.36 g/mol
LogP1.68
Rot. Bonds3

About (1R,5S)-3-(2-methyl-5-propylpyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octane

(1R,5S)-3-(2-methyl-5-propylpyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octane (PubChem CID 50985290) has the molecular formula C14H22N4 and a molecular weight of 246.36 g/mol. Its IUPAC name is (1R,5S)-3-(2-methyl-5-propylpyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octane.

Molecular Properties

Compound Name(1R,5S)-3-(2-methyl-5-propylpyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octane
PubChem CID50985290
Molecular FormulaC14H22N4
Molecular Weight246.36 g/mol
Exact Mass246.18
IUPAC Name(1R,5S)-3-(2-methyl-5-propylpyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octane
SMILESCCCc1cnc(C)nc1N1C[C@H]2CC[C@@H](C1)N2
InChIInChI=1S/C14H22N4/c1-3-4-11-7-15-10(2)16-14(11)18-8-12-5-6-13(9-18)17-12/h7,12-13,17H,3-6,8-9H2,1-2H3/t12-,13+
InChIKeyNTFUWWVWVGGZOS-BETUJISGSA-N
XLogP1.68
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.36
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1R,5S)-3-(2-methyl-5-propylpyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octane with MolForge

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Related Compounds

N-(2-azepan-1-ylethyl)-5-ethyl-2-methylpyrimidin-4-amine
CID 50971967
5-ethyl-N~4~-(2-piperidin-1-ylethyl)pyrimidine-2,4-diamine
CID 72922646
2-(4-methylpiperazin-1-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine;hydrochloride
CID 73354999
1-(5-Propylpyrimidin-2-yl)-1,4-diazepane
CID 2796028
2-Methyl-5-propyl-4-(4-pyrrolidin-1-ylpiperidin-1-yl)pyrimidine
CID 50975563
5-ethyl-N-(2-methyl-2-piperidin-1-ylpropyl)pyrimidin-2-amine
CID 72902480
5-ethyl-N,2-dimethyl-N-[[(2R)-1-methylpiperidin-2-yl]methyl]pyrimidin-4-amine
CID 95147589
5-methyl-4-[4-[(3S)-pyrrolidin-3-yl]piperazin-1-yl]pyrimidin-2-amine
CID 97115379
5-ethyl-N-[(3S)-1-propylpiperidin-3-yl]pyrimidin-2-amine
CID 97186977
4-N-[[(2R)-azepan-2-yl]methyl]-5-ethylpyrimidine-2,4-diamine
CID 97189791
5-ethyl-N-[2-[(2R)-1-methylpiperidin-2-yl]ethyl]pyrimidin-2-amine
CID 97197180
(8-Anti)-3-(5-propyl-2-pyrimidinyl)-3-azabicyclo[3.2.1]octan-8-amine dihydrochloride
CID 122560902

Frequently Asked Questions

What is the IUPAC name of (1R,5S)-3-(2-methyl-5-propylpyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octane?
The IUPAC name of (1R,5S)-3-(2-methyl-5-propylpyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octane (CID 50985290) is (1R,5S)-3-(2-methyl-5-propylpyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octane.
What is the SMILES notation for (1R,5S)-3-(2-methyl-5-propylpyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octane?
The canonical SMILES for (1R,5S)-3-(2-methyl-5-propylpyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octane is CCCc1cnc(C)nc1N1C[C@H]2CC[C@@H](C1)N2.
What is the InChIKey of (1R,5S)-3-(2-methyl-5-propylpyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octane?
The InChIKey is NTFUWWVWVGGZOS-BETUJISGSA-N. The full InChI is InChI=1S/C14H22N4/c1-3-4-11-7-15-10(2)16-14(11)18-8-12-5-6-13(9-18)17-12/h7,12-13,17H,3-6,8-9H2,1-2H3/t12-,13+.
What are the key properties of (1R,5S)-3-(2-methyl-5-propylpyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octane?
(1R,5S)-3-(2-methyl-5-propylpyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octane has a molecular weight of 246.36 g/mol, XLogP of 1.68, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-3-(2-methyl-5-propylpyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octane is sourced from PubChem (CID 50985290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).