(4R)-1-(2,6-dimethoxypyrimidin-4-yl)-4-pyrrolidin-1-ylazepane

C16H26N4O2 — CID 143453292

IUPAC(4R)-1-(2,6-dimethoxypyrimidin-4-yl)-4-pyrrolidin-1-ylazepane
SMILESCOc1cc(N2CCC[C@@H](N3CCCC3)CC2)nc(OC)n1
InChIInChI=1S/C16H26N4O2/c1-21-15-12-14(17-16(18-15)22-2)20-10-5-6-13(7-11-20)19-8-3-4-9-19/h12-13H,3-11H2,1-2H3/t13-/m1/s1
InChIKeyCNRRMKNAUPAWPB-CYBMUJFWSA-N
MW306.41 g/mol
LogP1.95
Rot. Bonds4

About (4R)-1-(2,6-dimethoxypyrimidin-4-yl)-4-pyrrolidin-1-ylazepane

(4R)-1-(2,6-dimethoxypyrimidin-4-yl)-4-pyrrolidin-1-ylazepane (PubChem CID 143453292) has the molecular formula C16H26N4O2 and a molecular weight of 306.41 g/mol. Its IUPAC name is (4R)-1-(2,6-dimethoxypyrimidin-4-yl)-4-pyrrolidin-1-ylazepane.

Molecular Properties

Compound Name(4R)-1-(2,6-dimethoxypyrimidin-4-yl)-4-pyrrolidin-1-ylazepane
PubChem CID143453292
Molecular FormulaC16H26N4O2
Molecular Weight306.41 g/mol
Exact Mass306.21
IUPAC Name(4R)-1-(2,6-dimethoxypyrimidin-4-yl)-4-pyrrolidin-1-ylazepane
SMILESCOc1cc(N2CCC[C@@H](N3CCCC3)CC2)nc(OC)n1
InChIInChI=1S/C16H26N4O2/c1-21-15-12-14(17-16(18-15)22-2)20-10-5-6-13(7-11-20)19-8-3-4-9-19/h12-13H,3-11H2,1-2H3/t13-/m1/s1
InChIKeyCNRRMKNAUPAWPB-CYBMUJFWSA-N
XLogP1.95
TPSA50.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.41
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-ethyl-2-methoxy-6-pyrrolidin-1-ylpyrimidine
CID 178092241
4-ethenyl-2-methoxy-6-piperidin-1-ylpyrimidine
CID 15869495
2-(4-pyrrolidin-1-ylazepan-1-yl)quinoline
CID 71192818
2-(4-cyclohexylpiperazin-1-yl)-6-methoxypyrazine
CID 171701805
4-[4-(azetidin-1-yl)piperidin-1-yl]-2-[(2,3-difluorophenyl)methylsulfanyl]-6-methoxypyrimidine
CID 141306727
1-(2-methoxy-6-methylpyrimidin-4-yl)piperidine-3-carboxylic acid
CID 122051160
5-chloro-2-methoxy-4-[(3R)-3-pyrrolidin-1-ylpiperidin-1-yl]pyrimidine
CID 97119023
N-cyclopropyl-1-[1-(6-methoxypyrimidin-4-yl)piperidin-4-yl]piperidine-3-carboxamide
CID 56861783
1-(2,6-dimethoxypyrimidin-4-yl)-4-phenylpiperidin-4-ol
CID 11438445
4-(3-chloropiperidin-1-yl)-6-methoxy-2-methylpyrimidine
CID 66331875
[(3R)-1-[1-(6-methoxypyrimidin-4-yl)piperidin-4-yl]piperidin-3-yl]-morpholin-4-ylmethanone
CID 95539383
1-[4-(azepan-1-yl)-6-methoxypyrimidin-2-yl]-3-cycloheptylthiourea
CID 100791165

Frequently Asked Questions

What is the IUPAC name of (4R)-1-(2,6-dimethoxypyrimidin-4-yl)-4-pyrrolidin-1-ylazepane?
The IUPAC name of (4R)-1-(2,6-dimethoxypyrimidin-4-yl)-4-pyrrolidin-1-ylazepane (CID 143453292) is (4R)-1-(2,6-dimethoxypyrimidin-4-yl)-4-pyrrolidin-1-ylazepane.
What is the SMILES notation for (4R)-1-(2,6-dimethoxypyrimidin-4-yl)-4-pyrrolidin-1-ylazepane?
The canonical SMILES for (4R)-1-(2,6-dimethoxypyrimidin-4-yl)-4-pyrrolidin-1-ylazepane is COc1cc(N2CCC[C@@H](N3CCCC3)CC2)nc(OC)n1.
What is the InChIKey of (4R)-1-(2,6-dimethoxypyrimidin-4-yl)-4-pyrrolidin-1-ylazepane?
The InChIKey is CNRRMKNAUPAWPB-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H26N4O2/c1-21-15-12-14(17-16(18-15)22-2)20-10-5-6-13(7-11-20)19-8-3-4-9-19/h12-13H,3-11H2,1-2H3/t13-/m1/s1.
What are the key properties of (4R)-1-(2,6-dimethoxypyrimidin-4-yl)-4-pyrrolidin-1-ylazepane?
(4R)-1-(2,6-dimethoxypyrimidin-4-yl)-4-pyrrolidin-1-ylazepane has a molecular weight of 306.41 g/mol, XLogP of 1.95, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-1-(2,6-dimethoxypyrimidin-4-yl)-4-pyrrolidin-1-ylazepane is sourced from PubChem (CID 143453292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).