1-[2-[2-(azepan-1-yl)ethyl-methylamino]pyrimidin-4-yl]pyrrolidin-3-ol

C17H29N5O — CID 50965290

IUPAC1-[2-[2-(azepan-1-yl)ethyl-methylamino]pyrimidin-4-yl]pyrrolidin-3-ol
SMILESCN(CCN1CCCCCC1)c1nccc(N2CCC(O)C2)n1
InChIInChI=1S/C17H29N5O/c1-20(12-13-21-9-4-2-3-5-10-21)17-18-8-6-16(19-17)22-11-7-15(23)14-22/h6,8,15,23H,2-5,7,9-14H2,1H3
InChIKeyIHLHSMJZFBMAEE-UHFFFAOYSA-N
MW319.45 g/mol
LogP1.36
Rot. Bonds5

About 1-[2-[2-(azepan-1-yl)ethyl-methylamino]pyrimidin-4-yl]pyrrolidin-3-ol

1-[2-[2-(azepan-1-yl)ethyl-methylamino]pyrimidin-4-yl]pyrrolidin-3-ol (PubChem CID 50965290) has the molecular formula C17H29N5O and a molecular weight of 319.45 g/mol. Its IUPAC name is 1-[2-[2-(azepan-1-yl)ethyl-methylamino]pyrimidin-4-yl]pyrrolidin-3-ol.

Molecular Properties

Compound Name1-[2-[2-(azepan-1-yl)ethyl-methylamino]pyrimidin-4-yl]pyrrolidin-3-ol
PubChem CID50965290
Molecular FormulaC17H29N5O
Molecular Weight319.45 g/mol
Exact Mass319.24
IUPAC Name1-[2-[2-(azepan-1-yl)ethyl-methylamino]pyrimidin-4-yl]pyrrolidin-3-ol
SMILESCN(CCN1CCCCCC1)c1nccc(N2CCC(O)C2)n1
InChIInChI=1S/C17H29N5O/c1-20(12-13-21-9-4-2-3-5-10-21)17-18-8-6-16(19-17)22-11-7-15(23)14-22/h6,8,15,23H,2-5,7,9-14H2,1H3
InChIKeyIHLHSMJZFBMAEE-UHFFFAOYSA-N
XLogP1.36
TPSA55.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.45
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-(Pyrimidin-4-yl)piperidin-4-ol
CID 17959854
(3R)-1-(2-chloropyrimidin-4-yl)pyrrolidin-3-ol
CID 51895262
1-(2-{methyl[3-(1-methyl-1H-imidazol-2-yl)propyl]amino}pyrimidin-4-yl)pyrrolidin-3-ol
CID 50970544
1-(2-{methyl[(1-methyl-1H-imidazol-2-yl)methyl]amino}pyrimidin-4-yl)piperidin-3-ol
CID 50979500
1-Azepan-1-yl-3-(pyrimidin-4-ylamino)propan-2-ol
CID 72906378
3-[4-[2-(2-Morpholin-4-ylethoxy)pyrimidin-4-yl]-1,4-diazepan-1-yl]propan-1-ol
CID 172434205
(3R,5R)-5-((dimethylamino)methyl)-1-(6-fluoropyrimidin-4-yl)pyrrolidin-3-ol
CID 165738809
1-[6-(4-Cyclopentyl-1,4-diazepan-1-yl)-4-pyrimidinyl]-4-piperidinol
CID 72857650
(2S)-2-(piperidin-1-ylmethyl)-4-pyrimidin-4-yl-1,4-oxazepane
CID 97126600
1-[2-(methoxymethyl)pyrimidin-4-yl]-N,N,2-trimethylpyrrolidin-3-amine
CID 132389212
2-{4-[4-(4-hydroxypiperidin-1-yl)pyrimidin-2-yl]-1,4-diazepan-1-yl}-N,N-dimethylacetamide
CID 134701057
(2S,7R)-2,7-dimethyl-4-(2-methylpyrimidin-4-yl)-1,4-oxazepane
CID 136583794

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-(azepan-1-yl)ethyl-methylamino]pyrimidin-4-yl]pyrrolidin-3-ol?
The IUPAC name of 1-[2-[2-(azepan-1-yl)ethyl-methylamino]pyrimidin-4-yl]pyrrolidin-3-ol (CID 50965290) is 1-[2-[2-(azepan-1-yl)ethyl-methylamino]pyrimidin-4-yl]pyrrolidin-3-ol.
What is the SMILES notation for 1-[2-[2-(azepan-1-yl)ethyl-methylamino]pyrimidin-4-yl]pyrrolidin-3-ol?
The canonical SMILES for 1-[2-[2-(azepan-1-yl)ethyl-methylamino]pyrimidin-4-yl]pyrrolidin-3-ol is CN(CCN1CCCCCC1)c1nccc(N2CCC(O)C2)n1.
What is the InChIKey of 1-[2-[2-(azepan-1-yl)ethyl-methylamino]pyrimidin-4-yl]pyrrolidin-3-ol?
The InChIKey is IHLHSMJZFBMAEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N5O/c1-20(12-13-21-9-4-2-3-5-10-21)17-18-8-6-16(19-17)22-11-7-15(23)14-22/h6,8,15,23H,2-5,7,9-14H2,1H3.
What are the key properties of 1-[2-[2-(azepan-1-yl)ethyl-methylamino]pyrimidin-4-yl]pyrrolidin-3-ol?
1-[2-[2-(azepan-1-yl)ethyl-methylamino]pyrimidin-4-yl]pyrrolidin-3-ol has a molecular weight of 319.45 g/mol, XLogP of 1.36, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-(azepan-1-yl)ethyl-methylamino]pyrimidin-4-yl]pyrrolidin-3-ol is sourced from PubChem (CID 50965290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).