[(3R,4R)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]-1-(2,5,6-trimethylpyrimidin-4-yl)pyrrolidin-3-yl]methanol

C19H33N5O — CID 70747264

IUPAC[(3R,4R)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]-1-(2,5,6-trimethylpyrimidin-4-yl)pyrrolidin-3-yl]methanol
SMILESCc1nc(C)c(C)c(N2C[C@@H](CN3CCCN(C)CC3)[C@@H](CO)C2)n1
InChIInChI=1S/C19H33N5O/c1-14-15(2)20-16(3)21-19(14)24-11-17(18(12-24)13-25)10-23-7-5-6-22(4)8-9-23/h17-18,25H,5-13H2,1-4H3/t17-,18-/m1/s1
InChIKeyYDAVWCSILIGZID-QZTJIDSGSA-N
MW347.51 g/mol
LogP1.08
Rot. Bonds4

About [(3R,4R)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]-1-(2,5,6-trimethylpyrimidin-4-yl)pyrrolidin-3-yl]methanol

[(3R,4R)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]-1-(2,5,6-trimethylpyrimidin-4-yl)pyrrolidin-3-yl]methanol (PubChem CID 70747264) has the molecular formula C19H33N5O and a molecular weight of 347.51 g/mol. Its IUPAC name is [(3R,4R)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]-1-(2,5,6-trimethylpyrimidin-4-yl)pyrrolidin-3-yl]methanol.

Molecular Properties

Compound Name[(3R,4R)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]-1-(2,5,6-trimethylpyrimidin-4-yl)pyrrolidin-3-yl]methanol
PubChem CID70747264
Molecular FormulaC19H33N5O
Molecular Weight347.51 g/mol
Exact Mass347.27
IUPAC Name[(3R,4R)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]-1-(2,5,6-trimethylpyrimidin-4-yl)pyrrolidin-3-yl]methanol
SMILESCc1nc(C)c(C)c(N2C[C@@H](CN3CCCN(C)CC3)[C@@H](CO)C2)n1
InChIInChI=1S/C19H33N5O/c1-14-15(2)20-16(3)21-19(14)24-11-17(18(12-24)13-25)10-23-7-5-6-22(4)8-9-23/h17-18,25H,5-13H2,1-4H3/t17-,18-/m1/s1
InChIKeyYDAVWCSILIGZID-QZTJIDSGSA-N
XLogP1.08
TPSA55.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.51
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(3R,4R)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]-1-(2,5,6-trimethylpyrimidin-4-yl)pyrrolidin-3-yl]methanol with MolForge

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Launch Full Analysis

Related Compounds

2-{1-Cyclopentyl-4-[5,6-dimethyl-2-(trifluoromethyl)-4-pyrimidinyl]-2-piperazinyl}ethanol
CID 56882326
[(3R*,4R*)-4-{[[2-(dimethylamino)ethyl](methyl)amino]methyl}-1-(5-ethyl-2,6-dimethylpyrimidin-4-yl)pyrrolidin-3-yl]methanol
CID 70707087
2-(ethyl{[(3R*,4R*)-1-(5-ethyl-2,6-dimethylpyrimidin-4-yl)-4-(hydroxymethyl)pyrrolidin-3-yl]methyl}amino)ethanol
CID 70759746
[(3R*,4R*)-4-[(dimethylamino)methyl]-1-(5-ethyl-2,6-dimethylpyrimidin-4-yl)pyrrolidin-3-yl]methanol
CID 70780228
(3S,4S)-1-[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]-4-(4-methylpiperazin-1-yl)pyrrolidin-3-ol
CID 50961476
[(3R,4R)-4-(hydroxymethyl)-1-(2,5,6-trimethylpyrimidin-4-yl)pyrrolidin-3-yl]methanol
CID 164631085
2-[(2R)-1-cyclopentyl-4-[5,6-dimethyl-2-(trifluoromethyl)pyrimidin-4-yl]piperazin-2-yl]ethanol
CID 95868878
2-[(2S)-1-cyclopentyl-4-[5,6-dimethyl-2-(trifluoromethyl)pyrimidin-4-yl]piperazin-2-yl]ethanol
CID 98769624
1-[4-(5,6-dimethyl-2-pyrrolidin-1-ylpyrimidin-4-yl)-1,4-oxazepan-6-yl]-N,N-dimethylmethanamine
CID 56913328
2-[{[(3R*,4R*)-4-(hydroxymethyl)-1-(2,5,6-trimethylpyrimidin-4-yl)pyrrolidin-3-yl]methyl}(methyl)amino]ethanol
CID 70747135
[1-(2,7-dimethyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)pyrrolidin-3-yl]methanol
CID 50954527
(2R)-4-{[2-(Dimethylamino)-5,6-dimethylpyrimidin-4-YL]amino}-2-methylbutan-1-OL
CID 50962653

Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]-1-(2,5,6-trimethylpyrimidin-4-yl)pyrrolidin-3-yl]methanol?
The IUPAC name of [(3R,4R)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]-1-(2,5,6-trimethylpyrimidin-4-yl)pyrrolidin-3-yl]methanol (CID 70747264) is [(3R,4R)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]-1-(2,5,6-trimethylpyrimidin-4-yl)pyrrolidin-3-yl]methanol.
What is the SMILES notation for [(3R,4R)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]-1-(2,5,6-trimethylpyrimidin-4-yl)pyrrolidin-3-yl]methanol?
The canonical SMILES for [(3R,4R)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]-1-(2,5,6-trimethylpyrimidin-4-yl)pyrrolidin-3-yl]methanol is Cc1nc(C)c(C)c(N2C[C@@H](CN3CCCN(C)CC3)[C@@H](CO)C2)n1.
What is the InChIKey of [(3R,4R)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]-1-(2,5,6-trimethylpyrimidin-4-yl)pyrrolidin-3-yl]methanol?
The InChIKey is YDAVWCSILIGZID-QZTJIDSGSA-N. The full InChI is InChI=1S/C19H33N5O/c1-14-15(2)20-16(3)21-19(14)24-11-17(18(12-24)13-25)10-23-7-5-6-22(4)8-9-23/h17-18,25H,5-13H2,1-4H3/t17-,18-/m1/s1.
What are the key properties of [(3R,4R)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]-1-(2,5,6-trimethylpyrimidin-4-yl)pyrrolidin-3-yl]methanol?
[(3R,4R)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]-1-(2,5,6-trimethylpyrimidin-4-yl)pyrrolidin-3-yl]methanol has a molecular weight of 347.51 g/mol, XLogP of 1.08, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]-1-(2,5,6-trimethylpyrimidin-4-yl)pyrrolidin-3-yl]methanol is sourced from PubChem (CID 70747264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).