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

C20H28N6 — CID 95724904

IUPAC5-propyl-4-[(3S)-3-(1-pyrimidin-2-ylpiperidin-4-yl)pyrrolidin-1-yl]pyrimidine
SMILESCCCc1cncnc1N1CC[C@@H](C2CCN(c3ncccn3)CC2)C1
InChIInChI=1S/C20H28N6/c1-2-4-17-13-21-15-24-19(17)26-12-7-18(14-26)16-5-10-25(11-6-16)20-22-8-3-9-23-20/h3,8-9,13,15-16,18H,2,4-7,10-12,14H2,1H3/t18-/m1/s1
InChIKeySOASUEJFDQREMJ-GOSISDBHSA-N
MW352.49 g/mol
LogP2.96
Rot. Bonds5

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

5-propyl-4-[(3S)-3-(1-pyrimidin-2-ylpiperidin-4-yl)pyrrolidin-1-yl]pyrimidine (PubChem CID 95724904) has the molecular formula C20H28N6 and a molecular weight of 352.49 g/mol. Its IUPAC name is 5-propyl-4-[(3S)-3-(1-pyrimidin-2-ylpiperidin-4-yl)pyrrolidin-1-yl]pyrimidine.

Molecular Properties

Compound Name5-propyl-4-[(3S)-3-(1-pyrimidin-2-ylpiperidin-4-yl)pyrrolidin-1-yl]pyrimidine
PubChem CID95724904
Molecular FormulaC20H28N6
Molecular Weight352.49 g/mol
Exact Mass352.24
IUPAC Name5-propyl-4-[(3S)-3-(1-pyrimidin-2-ylpiperidin-4-yl)pyrrolidin-1-yl]pyrimidine
SMILESCCCc1cncnc1N1CC[C@@H](C2CCN(c3ncccn3)CC2)C1
InChIInChI=1S/C20H28N6/c1-2-4-17-13-21-15-24-19(17)26-12-7-18(14-26)16-5-10-25(11-6-16)20-22-8-3-9-23-20/h3,8-9,13,15-16,18H,2,4-7,10-12,14H2,1H3/t18-/m1/s1
InChIKeySOASUEJFDQREMJ-GOSISDBHSA-N
XLogP2.96
TPSA58.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.49
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-propyl-5-[[(3S)-3-(1-pyrimidin-2-ylpiperidin-4-yl)pyrrolidin-1-yl]methyl]pyrimidine
CID 42148205
2-[1-(5-propylpyrimidin-4-yl)pyrrolidin-3-yl]benzoic acid
CID 56909162
5-propyl-4-[4-[4-(pyridin-2-ylmethyl)piperazin-1-yl]piperidin-1-yl]pyrimidine
CID 72908565
N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-1-(5-propylpyrimidin-4-yl)piperidin-4-amine
CID 97455342
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-(5-propylpyrimidin-4-yl)piperidin-4-amine
CID 97276902
[4-[3-(diethylamino)pyrrolidin-1-yl]pyrimidin-5-yl]methanol
CID 114215102
N-[[4-(3-methylpyrrolidin-1-yl)pyrimidin-5-yl]methyl]propan-1-amine
CID 114216063
4-[(3S)-3-[4-(2-methoxyphenyl)piperazin-1-yl]piperidin-1-yl]-5-propylpyrimidine
CID 95722782
[4-(4-methylpiperidin-1-yl)pyrimidin-5-yl]methanol
CID 28905138
2-[4-[(3R)-1-(oxan-4-yl)pyrrolidin-3-yl]piperidin-1-yl]pyrimidine
CID 26392023
(3,4-dimethoxyphenyl)-[(3R)-1-(5-propylpyrimidin-4-yl)piperidin-3-yl]methanone
CID 95502493
(7aR)-2-(5-ethylpyrimidin-2-yl)-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridine
CID 66837618

Frequently Asked Questions

What is the IUPAC name of 5-propyl-4-[(3S)-3-(1-pyrimidin-2-ylpiperidin-4-yl)pyrrolidin-1-yl]pyrimidine?
The IUPAC name of 5-propyl-4-[(3S)-3-(1-pyrimidin-2-ylpiperidin-4-yl)pyrrolidin-1-yl]pyrimidine (CID 95724904) is 5-propyl-4-[(3S)-3-(1-pyrimidin-2-ylpiperidin-4-yl)pyrrolidin-1-yl]pyrimidine.
What is the SMILES notation for 5-propyl-4-[(3S)-3-(1-pyrimidin-2-ylpiperidin-4-yl)pyrrolidin-1-yl]pyrimidine?
The canonical SMILES for 5-propyl-4-[(3S)-3-(1-pyrimidin-2-ylpiperidin-4-yl)pyrrolidin-1-yl]pyrimidine is CCCc1cncnc1N1CC[C@@H](C2CCN(c3ncccn3)CC2)C1.
What is the InChIKey of 5-propyl-4-[(3S)-3-(1-pyrimidin-2-ylpiperidin-4-yl)pyrrolidin-1-yl]pyrimidine?
The InChIKey is SOASUEJFDQREMJ-GOSISDBHSA-N. The full InChI is InChI=1S/C20H28N6/c1-2-4-17-13-21-15-24-19(17)26-12-7-18(14-26)16-5-10-25(11-6-16)20-22-8-3-9-23-20/h3,8-9,13,15-16,18H,2,4-7,10-12,14H2,1H3/t18-/m1/s1.
What are the key properties of 5-propyl-4-[(3S)-3-(1-pyrimidin-2-ylpiperidin-4-yl)pyrrolidin-1-yl]pyrimidine?
5-propyl-4-[(3S)-3-(1-pyrimidin-2-ylpiperidin-4-yl)pyrrolidin-1-yl]pyrimidine has a molecular weight of 352.49 g/mol, XLogP of 2.96, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-propyl-4-[(3S)-3-(1-pyrimidin-2-ylpiperidin-4-yl)pyrrolidin-1-yl]pyrimidine is sourced from PubChem (CID 95724904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).