[(3R,4R)-3-hydroxy-4-methyl-3-propan-2-ylpyrrolidin-1-yl]-[2-(propan-2-ylamino)pyrimidin-5-yl]methanone

C16H26N4O2 — CID 72864472

IUPAC[(3R,4R)-3-hydroxy-4-methyl-3-propan-2-ylpyrrolidin-1-yl]-[2-(propan-2-ylamino)pyrimidin-5-yl]methanone
SMILESCC(C)Nc1ncc(C(=O)N2C[C@@H](C)[C@](O)(C(C)C)C2)cn1
InChIInChI=1S/C16H26N4O2/c1-10(2)16(22)9-20(8-12(16)5)14(21)13-6-17-15(18-7-13)19-11(3)4/h6-7,10-12,22H,8-9H2,1-5H3,(H,17,18,19)/t12-,16-/m1/s1
InChIKeyUHYXNVGNSMRFDR-MLGOLLRUSA-N
MW306.41 g/mol
LogP1.78
Rot. Bonds4

About [(3R,4R)-3-hydroxy-4-methyl-3-propan-2-ylpyrrolidin-1-yl]-[2-(propan-2-ylamino)pyrimidin-5-yl]methanone

[(3R,4R)-3-hydroxy-4-methyl-3-propan-2-ylpyrrolidin-1-yl]-[2-(propan-2-ylamino)pyrimidin-5-yl]methanone (PubChem CID 72864472) has the molecular formula C16H26N4O2 and a molecular weight of 306.41 g/mol. Its IUPAC name is [(3R,4R)-3-hydroxy-4-methyl-3-propan-2-ylpyrrolidin-1-yl]-[2-(propan-2-ylamino)pyrimidin-5-yl]methanone.

Molecular Properties

Compound Name[(3R,4R)-3-hydroxy-4-methyl-3-propan-2-ylpyrrolidin-1-yl]-[2-(propan-2-ylamino)pyrimidin-5-yl]methanone
PubChem CID72864472
Molecular FormulaC16H26N4O2
Molecular Weight306.41 g/mol
Exact Mass306.21
IUPAC Name[(3R,4R)-3-hydroxy-4-methyl-3-propan-2-ylpyrrolidin-1-yl]-[2-(propan-2-ylamino)pyrimidin-5-yl]methanone
SMILESCC(C)Nc1ncc(C(=O)N2C[C@@H](C)[C@](O)(C(C)C)C2)cn1
InChIInChI=1S/C16H26N4O2/c1-10(2)16(22)9-20(8-12(16)5)14(21)13-6-17-15(18-7-13)19-11(3)4/h6-7,10-12,22H,8-9H2,1-5H3,(H,17,18,19)/t12-,16-/m1/s1
InChIKeyUHYXNVGNSMRFDR-MLGOLLRUSA-N
XLogP1.78
TPSA78.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.41
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[(3R,4R)-3-hydroxy-4-methyl-3-propan-2-ylpyrrolidin-1-yl]-(2-methyl-1,3-benzoxazol-6-yl)methanone
CID 70780971
5-[2-[(3R,4R)-3-hydroxy-4-methyl-3-propan-2-ylpyrrolidin-1-yl]-2-oxoethyl]-2-methyl-1H-pyrimidin-6-one
CID 72898008
[4-(2-methoxyethyl)piperazin-1-yl]-[2-(propan-2-ylamino)pyrimidin-5-yl]methanone
CID 72900903
[2-(1-phenylethylamino)pyrimidin-5-yl]-piperidin-1-ylmethanone
CID 109249920
(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[2-(propan-2-ylamino)pyrimidin-5-yl]methanone
CID 109247135
[2-amino-6-(2-methylpropyl)pyrimidin-4-yl]-[(3R,4R)-3-hydroxy-4-methyl-3-propan-2-ylpyrrolidin-1-yl]methanone
CID 70780034
[(3R)-3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]-[2-(propan-2-ylamino)pyrimidin-5-yl]methanone
CID 95553493
[(3S)-3-[2-(2,4-difluorophenyl)ethyl]piperidin-1-yl]-[2-(propan-2-ylamino)pyrimidin-5-yl]methanone
CID 95525051
2-cyclopropyl-1'-[2-(propan-2-ylamino)pyrimidine-5-carbonyl]spiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,3'-piperidine]-4-one
CID 154571460
[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-[2-(propan-2-ylamino)pyrimidin-5-yl]methanone
CID 109247128
[2-(2-methylpropylamino)pyrimidin-5-yl]-pyrrolidin-1-ylmethanone
CID 109248626
[2-[cyclopropyl(hydroxy)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-[2-(propan-2-ylamino)pyrimidin-5-yl]methanone
CID 91769037

Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-3-hydroxy-4-methyl-3-propan-2-ylpyrrolidin-1-yl]-[2-(propan-2-ylamino)pyrimidin-5-yl]methanone?
The IUPAC name of [(3R,4R)-3-hydroxy-4-methyl-3-propan-2-ylpyrrolidin-1-yl]-[2-(propan-2-ylamino)pyrimidin-5-yl]methanone (CID 72864472) is [(3R,4R)-3-hydroxy-4-methyl-3-propan-2-ylpyrrolidin-1-yl]-[2-(propan-2-ylamino)pyrimidin-5-yl]methanone.
What is the SMILES notation for [(3R,4R)-3-hydroxy-4-methyl-3-propan-2-ylpyrrolidin-1-yl]-[2-(propan-2-ylamino)pyrimidin-5-yl]methanone?
The canonical SMILES for [(3R,4R)-3-hydroxy-4-methyl-3-propan-2-ylpyrrolidin-1-yl]-[2-(propan-2-ylamino)pyrimidin-5-yl]methanone is CC(C)Nc1ncc(C(=O)N2C[C@@H](C)[C@](O)(C(C)C)C2)cn1.
What is the InChIKey of [(3R,4R)-3-hydroxy-4-methyl-3-propan-2-ylpyrrolidin-1-yl]-[2-(propan-2-ylamino)pyrimidin-5-yl]methanone?
The InChIKey is UHYXNVGNSMRFDR-MLGOLLRUSA-N. The full InChI is InChI=1S/C16H26N4O2/c1-10(2)16(22)9-20(8-12(16)5)14(21)13-6-17-15(18-7-13)19-11(3)4/h6-7,10-12,22H,8-9H2,1-5H3,(H,17,18,19)/t12-,16-/m1/s1.
What are the key properties of [(3R,4R)-3-hydroxy-4-methyl-3-propan-2-ylpyrrolidin-1-yl]-[2-(propan-2-ylamino)pyrimidin-5-yl]methanone?
[(3R,4R)-3-hydroxy-4-methyl-3-propan-2-ylpyrrolidin-1-yl]-[2-(propan-2-ylamino)pyrimidin-5-yl]methanone has a molecular weight of 306.41 g/mol, XLogP of 1.78, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R)-3-hydroxy-4-methyl-3-propan-2-ylpyrrolidin-1-yl]-[2-(propan-2-ylamino)pyrimidin-5-yl]methanone is sourced from PubChem (CID 72864472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).