[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-(2-propan-2-ylpyrimidin-4-yl)methanone

C18H28N4O3 — CID 72897695

IUPAC[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-(2-propan-2-ylpyrimidin-4-yl)methanone
SMILESCC(C)c1nccc(C(=O)N2C[C@@H](CN3CCOCC3)[C@@H](CO)C2)n1
InChIInChI=1S/C18H28N4O3/c1-13(2)17-19-4-3-16(20-17)18(24)22-10-14(15(11-22)12-23)9-21-5-7-25-8-6-21/h3-4,13-15,23H,5-12H2,1-2H3/t14-,15-/m1/s1
InChIKeyDOKZTMZGYYQZOH-HUUCEWRRSA-N
MW348.45 g/mol
LogP0.61
Rot. Bonds5

About [(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-(2-propan-2-ylpyrimidin-4-yl)methanone

[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-(2-propan-2-ylpyrimidin-4-yl)methanone (PubChem CID 72897695) has the molecular formula C18H28N4O3 and a molecular weight of 348.45 g/mol. Its IUPAC name is [(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-(2-propan-2-ylpyrimidin-4-yl)methanone.

Molecular Properties

Compound Name[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-(2-propan-2-ylpyrimidin-4-yl)methanone
PubChem CID72897695
Molecular FormulaC18H28N4O3
Molecular Weight348.45 g/mol
Exact Mass348.22
IUPAC Name[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-(2-propan-2-ylpyrimidin-4-yl)methanone
SMILESCC(C)c1nccc(C(=O)N2C[C@@H](CN3CCOCC3)[C@@H](CO)C2)n1
InChIInChI=1S/C18H28N4O3/c1-13(2)17-19-4-3-16(20-17)18(24)22-10-14(15(11-22)12-23)9-21-5-7-25-8-6-21/h3-4,13-15,23H,5-12H2,1-2H3/t14-,15-/m1/s1
InChIKeyDOKZTMZGYYQZOH-HUUCEWRRSA-N
XLogP0.61
TPSA78.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.45
LogP ≤ 50.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[(2S,3aS,7aS)-2-methyl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-6-yl]-pyrimidin-4-ylmethanone
CID 97369453
[(2R,3aS,7aS)-2-methyl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-6-yl]-pyrimidin-4-ylmethanone
CID 97369659
2-methyl-N-(2-methyl-2-morpholin-4-ylpropyl)pyrimidine-4-carboxamide
CID 47256757
4-[(2-Isopropylpyrimidin-4-yl)carbonyl]-2,2-dimethylmorpholine
CID 91828457
4-{[4-(Isopropoxymethyl)piperidin-1-yl]carbonyl}-2-isopropylpyrimidine
CID 118794982
2-isopropyl-N-methyl-N-(2-pyrrolidin-1-ylethyl)pyrimidine-4-carboxamide
CID 121501441
N-methyl-N-[(2R)-2-methyl-3-pyrrolidin-1-ylpropyl]-2-propan-2-ylpyrimidine-4-carboxamide
CID 126450057
(2-cyclopropylpyrimidin-4-yl)-[(3S)-3-ethyl-3-methylmorpholin-4-yl]methanone
CID 164630523
(2-cyclopentylpyrimidin-4-yl)-[(2R)-2-(methoxymethyl)piperidin-1-yl]methanone
CID 164642625
2-[3,6-Difluoro-6-[3-(hydroxymethyl)morpholin-4-yl]cyclohexa-2,4-dien-1-yl]pyrimidine-4-carboxamide
CID 160467686
(2-Methylpyrimidin-4-yl)-[4-[3-(2,2,2-trifluoroethoxy)propyl]piperazin-1-yl]methanone
CID 51096964
(2-Cyclopropylpyrimidin-4-yl)-[4-(2,2,2-trifluoro-1-hydroxyethyl)piperidin-1-yl]methanone
CID 112329234

Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-(2-propan-2-ylpyrimidin-4-yl)methanone?
The IUPAC name of [(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-(2-propan-2-ylpyrimidin-4-yl)methanone (CID 72897695) is [(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-(2-propan-2-ylpyrimidin-4-yl)methanone.
What is the SMILES notation for [(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-(2-propan-2-ylpyrimidin-4-yl)methanone?
The canonical SMILES for [(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-(2-propan-2-ylpyrimidin-4-yl)methanone is CC(C)c1nccc(C(=O)N2C[C@@H](CN3CCOCC3)[C@@H](CO)C2)n1.
What is the InChIKey of [(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-(2-propan-2-ylpyrimidin-4-yl)methanone?
The InChIKey is DOKZTMZGYYQZOH-HUUCEWRRSA-N. The full InChI is InChI=1S/C18H28N4O3/c1-13(2)17-19-4-3-16(20-17)18(24)22-10-14(15(11-22)12-23)9-21-5-7-25-8-6-21/h3-4,13-15,23H,5-12H2,1-2H3/t14-,15-/m1/s1.
What are the key properties of [(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-(2-propan-2-ylpyrimidin-4-yl)methanone?
[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-(2-propan-2-ylpyrimidin-4-yl)methanone has a molecular weight of 348.45 g/mol, XLogP of 0.61, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-(2-propan-2-ylpyrimidin-4-yl)methanone is sourced from PubChem (CID 72897695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).