4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-N-ethylpyrimidin-2-amine

C14H23N5 — CID 80830977

IUPAC4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-N-ethylpyrimidin-2-amine
SMILESCCNc1nccc(N2CCCN3CCCC3C2)n1
InChIInChI=1S/C14H23N5/c1-2-15-14-16-7-6-13(17-14)19-10-4-9-18-8-3-5-12(18)11-19/h6-7,12H,2-5,8-11H2,1H3,(H,15,16,17)
InChIKeyXSPURKBCIYUFSA-UHFFFAOYSA-N
MW261.37 g/mol
LogP1.58
Rot. Bonds3

About 4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-N-ethylpyrimidin-2-amine

4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-N-ethylpyrimidin-2-amine (PubChem CID 80830977) has the molecular formula C14H23N5 and a molecular weight of 261.37 g/mol. Its IUPAC name is 4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-N-ethylpyrimidin-2-amine.

Molecular Properties

Compound Name4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-N-ethylpyrimidin-2-amine
PubChem CID80830977
Molecular FormulaC14H23N5
Molecular Weight261.37 g/mol
Exact Mass261.20
IUPAC Name4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-N-ethylpyrimidin-2-amine
SMILESCCNc1nccc(N2CCCN3CCCC3C2)n1
InChIInChI=1S/C14H23N5/c1-2-15-14-16-7-6-13(17-14)19-10-4-9-18-8-3-5-12(18)11-19/h6-7,12H,2-5,8-11H2,1H3,(H,15,16,17)
InChIKeyXSPURKBCIYUFSA-UHFFFAOYSA-N
XLogP1.58
TPSA44.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.37
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-N-ethylpyrimidin-2-amine with MolForge

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Related Compounds

1-[2-(ethylamino)pyrimidin-4-yl]piperidin-3-ol
CID 53485967
N-ethyl-4-(4-propan-2-ylazepan-1-yl)pyrimidin-2-amine
CID 80836906
2-[4-[2-(ethylamino)pyrimidin-4-yl]piperazin-1-yl]cyclohexan-1-ol
CID 163351033
N-ethyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrimidin-2-amine
CID 80851519
4-(3,3-diethylpyrrolidin-1-yl)-N-ethylpyrimidin-2-amine
CID 80854955
2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-N-ethylpyrimidin-4-amine
CID 50950844
1-[2-[2-(diethylamino)ethylamino]pyrimidin-4-yl]piperidin-3-ol
CID 50955286
N-ethyl-4-(2-methylpiperidin-1-yl)pyrimidin-2-amine
CID 80766699
4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-ylmethyl)-N-ethylpyridin-2-amine
CID 63151728
N-tert-butyl-4-(3-methylpiperidin-1-yl)pyrimidin-2-amine
CID 112899803
4-[4-(6-cyclobutylpyrimidin-4-yl)piperazin-1-yl]-N-ethylpyrimidin-2-amine
CID 146074375
N-[4-(azepan-1-yl)pyrimidin-2-yl]-1-cycloheptylazepan-3-amine
CID 66904387

Frequently Asked Questions

What is the IUPAC name of 4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-N-ethylpyrimidin-2-amine?
The IUPAC name of 4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-N-ethylpyrimidin-2-amine (CID 80830977) is 4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-N-ethylpyrimidin-2-amine.
What is the SMILES notation for 4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-N-ethylpyrimidin-2-amine?
The canonical SMILES for 4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-N-ethylpyrimidin-2-amine is CCNc1nccc(N2CCCN3CCCC3C2)n1.
What is the InChIKey of 4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-N-ethylpyrimidin-2-amine?
The InChIKey is XSPURKBCIYUFSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N5/c1-2-15-14-16-7-6-13(17-14)19-10-4-9-18-8-3-5-12(18)11-19/h6-7,12H,2-5,8-11H2,1H3,(H,15,16,17).
What are the key properties of 4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-N-ethylpyrimidin-2-amine?
4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-N-ethylpyrimidin-2-amine has a molecular weight of 261.37 g/mol, XLogP of 1.58, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-N-ethylpyrimidin-2-amine is sourced from PubChem (CID 80830977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).