(3R,4S)-1-(5-methoxypyrimidin-2-yl)-4-propan-2-ylpyrrolidin-3-amine;dihydrochloride

C12H22Cl2N4O — CID 154898279

IUPAC(3R,4S)-1-(5-methoxypyrimidin-2-yl)-4-propan-2-ylpyrrolidin-3-amine;dihydrochloride
SMILESCOc1cnc(N2C[C@H](C(C)C)[C@@H](N)C2)nc1.Cl.Cl
InChIInChI=1S/C12H20N4O.2ClH/c1-8(2)10-6-16(7-11(10)13)12-14-4-9(17-3)5-15-12;;/h4-5,8,10-11H,6-7,13H2,1-3H3;2*1H/t10-,11+;;/m1../s1
InChIKeyUJNPQDYARJBECT-OXPNAJOUSA-N
MW309.24 g/mol
LogP1.75
Rot. Bonds3

About (3R,4S)-1-(5-methoxypyrimidin-2-yl)-4-propan-2-ylpyrrolidin-3-amine;dihydrochloride

(3R,4S)-1-(5-methoxypyrimidin-2-yl)-4-propan-2-ylpyrrolidin-3-amine;dihydrochloride (PubChem CID 154898279) has the molecular formula C12H22Cl2N4O and a molecular weight of 309.24 g/mol. Its IUPAC name is (3R,4S)-1-(5-methoxypyrimidin-2-yl)-4-propan-2-ylpyrrolidin-3-amine;dihydrochloride.

Molecular Properties

Compound Name(3R,4S)-1-(5-methoxypyrimidin-2-yl)-4-propan-2-ylpyrrolidin-3-amine;dihydrochloride
PubChem CID154898279
Molecular FormulaC12H22Cl2N4O
Molecular Weight309.24 g/mol
Exact Mass308.12
IUPAC Name(3R,4S)-1-(5-methoxypyrimidin-2-yl)-4-propan-2-ylpyrrolidin-3-amine;dihydrochloride
SMILESCOc1cnc(N2C[C@H](C(C)C)[C@@H](N)C2)nc1.Cl.Cl
InChIInChI=1S/C12H20N4O.2ClH/c1-8(2)10-6-16(7-11(10)13)12-14-4-9(17-3)5-15-12;;/h4-5,8,10-11H,6-7,13H2,1-3H3;2*1H/t10-,11+;;/m1../s1
InChIKeyUJNPQDYARJBECT-OXPNAJOUSA-N
XLogP1.75
TPSA64.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.24
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3S,4R)-1-(5-methoxypyrimidin-2-yl)-4-propan-2-ylpyrrolidin-3-amine
CID 133134026
1-(5-methoxypyrimidin-2-yl)azetidin-3-ol
CID 118346552
2-(azetidin-1-yl)-5-methoxypyrimidine
CID 163343627
(3R,4S)-1-(5-methyl-1,3,4-thiadiazol-2-yl)-4-propan-2-ylpyrrolidin-3-amine
CID 72882074
1-(5-methoxypyrimidin-2-yl)piperidine-4-carboxamide
CID 154883318
N-methyl-1-(5-propan-2-yloxypyrimidin-2-yl)azetidin-3-amine
CID 135136626
bis[2-(3-aminoazetidin-1-yl)pyrimidin-5-yl]methanol;hydrochloride
CID 153410114
1-(5-methoxypyrimidin-2-yl)-N,4-dimethylpiperidin-4-amine
CID 114601002
2-[1-(5-methoxypyrimidin-2-yl)piperidin-4-yl]propan-2-ol
CID 172899246
[(3aS,4R,5R,6S,7S,7aR)-6-amino-7-hydroxy-2-(5-methoxypyrimidin-2-yl)-5-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]-piperidin-1-ylmethanone
CID 165422786
5-(difluoromethoxy)-2-[(3R,5S)-3,5-dimethylpiperazin-1-yl]pyrimidine
CID 166704946
1-(5-bromo-4-methoxypyrimidin-2-yl)-3-methylpiperidin-4-amine
CID 106998228

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-1-(5-methoxypyrimidin-2-yl)-4-propan-2-ylpyrrolidin-3-amine;dihydrochloride?
The IUPAC name of (3R,4S)-1-(5-methoxypyrimidin-2-yl)-4-propan-2-ylpyrrolidin-3-amine;dihydrochloride (CID 154898279) is (3R,4S)-1-(5-methoxypyrimidin-2-yl)-4-propan-2-ylpyrrolidin-3-amine;dihydrochloride.
What is the SMILES notation for (3R,4S)-1-(5-methoxypyrimidin-2-yl)-4-propan-2-ylpyrrolidin-3-amine;dihydrochloride?
The canonical SMILES for (3R,4S)-1-(5-methoxypyrimidin-2-yl)-4-propan-2-ylpyrrolidin-3-amine;dihydrochloride is COc1cnc(N2C[C@H](C(C)C)[C@@H](N)C2)nc1.Cl.Cl.
What is the InChIKey of (3R,4S)-1-(5-methoxypyrimidin-2-yl)-4-propan-2-ylpyrrolidin-3-amine;dihydrochloride?
The InChIKey is UJNPQDYARJBECT-OXPNAJOUSA-N. The full InChI is InChI=1S/C12H20N4O.2ClH/c1-8(2)10-6-16(7-11(10)13)12-14-4-9(17-3)5-15-12;;/h4-5,8,10-11H,6-7,13H2,1-3H3;2*1H/t10-,11+;;/m1../s1.
What are the key properties of (3R,4S)-1-(5-methoxypyrimidin-2-yl)-4-propan-2-ylpyrrolidin-3-amine;dihydrochloride?
(3R,4S)-1-(5-methoxypyrimidin-2-yl)-4-propan-2-ylpyrrolidin-3-amine;dihydrochloride has a molecular weight of 309.24 g/mol, XLogP of 1.75, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-1-(5-methoxypyrimidin-2-yl)-4-propan-2-ylpyrrolidin-3-amine;dihydrochloride is sourced from PubChem (CID 154898279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).