2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-N,6-dipropylpyrimidin-4-amine

C16H27N5 — CID 79961160

IUPAC2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-N,6-dipropylpyrimidin-4-amine
SMILESCCCNc1cc(CCC)nc(C2CN3CCN2CC3)n1
InChIInChI=1S/C16H27N5/c1-3-5-13-11-15(17-6-4-2)19-16(18-13)14-12-20-7-9-21(14)10-8-20/h11,14H,3-10,12H2,1-2H3,(H,17,18,19)
InChIKeyNSBKHJORSOAKEZ-UHFFFAOYSA-N
MW289.43 g/mol
LogP1.92
Rot. Bonds6

About 2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-N,6-dipropylpyrimidin-4-amine

2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-N,6-dipropylpyrimidin-4-amine (PubChem CID 79961160) has the molecular formula C16H27N5 and a molecular weight of 289.43 g/mol. Its IUPAC name is 2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-N,6-dipropylpyrimidin-4-amine.

Molecular Properties

Compound Name2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-N,6-dipropylpyrimidin-4-amine
PubChem CID79961160
Molecular FormulaC16H27N5
Molecular Weight289.43 g/mol
Exact Mass289.23
IUPAC Name2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-N,6-dipropylpyrimidin-4-amine
SMILESCCCNc1cc(CCC)nc(C2CN3CCN2CC3)n1
InChIInChI=1S/C16H27N5/c1-3-5-13-11-15(17-6-4-2)19-16(18-13)14-12-20-7-9-21(14)10-8-20/h11,14H,3-10,12H2,1-2H3,(H,17,18,19)
InChIKeyNSBKHJORSOAKEZ-UHFFFAOYSA-N
XLogP1.92
TPSA44.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.43
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-Cyclopentyl-6-(piperazin-1-yl)-pyrimidin-2-ylamine
CID 24798144
2,4-Dimethyl-6-(piperazin-1-yl)pyrimidine
CID 4778269
4-t-Butyl-6-(4-methylpiperazin-1-yl)pyrimidin-2-ylamine
CID 24797775
4-butyl-6-[(3R)-3-(methylamino)pyrrolidin-1-yl]pyrimidin-2-amine
CID 24992077
4-[(3R)-3-aminopiperidin-1-yl]-6-cyclopentylpyrimidin-2-amine
CID 24994630
4-[(3R)-3-(methylamino)pyrrolidin-1-yl]-6-propan-2-ylpyrimidin-2-amine
CID 24994635
4-Tert-butyl-6-(4-ethylpiperazin-1-yl)pyrimidin-2-amine
CID 25128826
4-Ethyl-6-[3-(methylamino)-1-azetidinyl]-2-pyrimidinamine
CID 42623567
4-Isopropyl-6-[3-(methylamino)azetidin-1-yl]pyrimidin-2-amine
CID 42623731
4-ethyl-6-[(3R)-3-(methylamino)pyrrolidin-1-yl]pyrimidin-2-amine
CID 42624149
4-[(3R)-3-aminopyrrolidin-1-yl]-6-ethylpyrimidin-2-amine
CID 53258370
4-[(3R)-3-(methylamino)pyrrolidin-1-yl]-6-(3,3,3-trifluoropropyl)pyrimidin-2-amine
CID 53378928

Frequently Asked Questions

What is the IUPAC name of 2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-N,6-dipropylpyrimidin-4-amine?
The IUPAC name of 2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-N,6-dipropylpyrimidin-4-amine (CID 79961160) is 2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-N,6-dipropylpyrimidin-4-amine.
What is the SMILES notation for 2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-N,6-dipropylpyrimidin-4-amine?
The canonical SMILES for 2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-N,6-dipropylpyrimidin-4-amine is CCCNc1cc(CCC)nc(C2CN3CCN2CC3)n1.
What is the InChIKey of 2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-N,6-dipropylpyrimidin-4-amine?
The InChIKey is NSBKHJORSOAKEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N5/c1-3-5-13-11-15(17-6-4-2)19-16(18-13)14-12-20-7-9-21(14)10-8-20/h11,14H,3-10,12H2,1-2H3,(H,17,18,19).
What are the key properties of 2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-N,6-dipropylpyrimidin-4-amine?
2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-N,6-dipropylpyrimidin-4-amine has a molecular weight of 289.43 g/mol, XLogP of 1.92, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-N,6-dipropylpyrimidin-4-amine is sourced from PubChem (CID 79961160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).