2-propyl-5-[[(3S)-3-(1-pyrimidin-2-ylpiperidin-4-yl)pyrrolidin-1-yl]methyl]pyrimidine

C21H30N6 — CID 42148205

IUPAC2-propyl-5-[[(3S)-3-(1-pyrimidin-2-ylpiperidin-4-yl)pyrrolidin-1-yl]methyl]pyrimidine
SMILESCCCc1ncc(CN2CC[C@@H](C3CCN(c4ncccn4)CC3)C2)cn1
InChIInChI=1S/C21H30N6/c1-2-4-20-24-13-17(14-25-20)15-26-10-5-19(16-26)18-6-11-27(12-7-18)21-22-8-3-9-23-21/h3,8-9,13-14,18-19H,2,4-7,10-12,15-16H2,1H3/t19-/m1/s1
InChIKeyQALGBNZIRLHVJR-LJQANCHMSA-N
MW366.51 g/mol
LogP2.96
Rot. Bonds6

About 2-propyl-5-[[(3S)-3-(1-pyrimidin-2-ylpiperidin-4-yl)pyrrolidin-1-yl]methyl]pyrimidine

2-propyl-5-[[(3S)-3-(1-pyrimidin-2-ylpiperidin-4-yl)pyrrolidin-1-yl]methyl]pyrimidine (PubChem CID 42148205) has the molecular formula C21H30N6 and a molecular weight of 366.51 g/mol. Its IUPAC name is 2-propyl-5-[[(3S)-3-(1-pyrimidin-2-ylpiperidin-4-yl)pyrrolidin-1-yl]methyl]pyrimidine.

Molecular Properties

Compound Name2-propyl-5-[[(3S)-3-(1-pyrimidin-2-ylpiperidin-4-yl)pyrrolidin-1-yl]methyl]pyrimidine
PubChem CID42148205
Molecular FormulaC21H30N6
Molecular Weight366.51 g/mol
Exact Mass366.25
IUPAC Name2-propyl-5-[[(3S)-3-(1-pyrimidin-2-ylpiperidin-4-yl)pyrrolidin-1-yl]methyl]pyrimidine
SMILESCCCc1ncc(CN2CC[C@@H](C3CCN(c4ncccn4)CC3)C2)cn1
InChIInChI=1S/C21H30N6/c1-2-4-20-24-13-17(14-25-20)15-26-10-5-19(16-26)18-6-11-27(12-7-18)21-22-8-3-9-23-21/h3,8-9,13-14,18-19H,2,4-7,10-12,15-16H2,1H3/t19-/m1/s1
InChIKeyQALGBNZIRLHVJR-LJQANCHMSA-N
XLogP2.96
TPSA58.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.51
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-propyl-5-[[(3S)-3-(1-pyrimidin-2-ylpiperidin-4-yl)pyrrolidin-1-yl]methyl]pyrimidine?
The IUPAC name of 2-propyl-5-[[(3S)-3-(1-pyrimidin-2-ylpiperidin-4-yl)pyrrolidin-1-yl]methyl]pyrimidine (CID 42148205) is 2-propyl-5-[[(3S)-3-(1-pyrimidin-2-ylpiperidin-4-yl)pyrrolidin-1-yl]methyl]pyrimidine.
What is the SMILES notation for 2-propyl-5-[[(3S)-3-(1-pyrimidin-2-ylpiperidin-4-yl)pyrrolidin-1-yl]methyl]pyrimidine?
The canonical SMILES for 2-propyl-5-[[(3S)-3-(1-pyrimidin-2-ylpiperidin-4-yl)pyrrolidin-1-yl]methyl]pyrimidine is CCCc1ncc(CN2CC[C@@H](C3CCN(c4ncccn4)CC3)C2)cn1.
What is the InChIKey of 2-propyl-5-[[(3S)-3-(1-pyrimidin-2-ylpiperidin-4-yl)pyrrolidin-1-yl]methyl]pyrimidine?
The InChIKey is QALGBNZIRLHVJR-LJQANCHMSA-N. The full InChI is InChI=1S/C21H30N6/c1-2-4-20-24-13-17(14-25-20)15-26-10-5-19(16-26)18-6-11-27(12-7-18)21-22-8-3-9-23-21/h3,8-9,13-14,18-19H,2,4-7,10-12,15-16H2,1H3/t19-/m1/s1.
What are the key properties of 2-propyl-5-[[(3S)-3-(1-pyrimidin-2-ylpiperidin-4-yl)pyrrolidin-1-yl]methyl]pyrimidine?
2-propyl-5-[[(3S)-3-(1-pyrimidin-2-ylpiperidin-4-yl)pyrrolidin-1-yl]methyl]pyrimidine has a molecular weight of 366.51 g/mol, XLogP of 2.96, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propyl-5-[[(3S)-3-(1-pyrimidin-2-ylpiperidin-4-yl)pyrrolidin-1-yl]methyl]pyrimidine is sourced from PubChem (CID 42148205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).