[2-(ethylamino)pyrimidin-5-yl]-[4-[(1S,2S)-2-hydroxycyclohexyl]piperazin-1-yl]methanone

C17H27N5O2 — CID 72872708

IUPAC[2-(ethylamino)pyrimidin-5-yl]-[4-[(1S,2S)-2-hydroxycyclohexyl]piperazin-1-yl]methanone
SMILESCCNc1ncc(C(=O)N2CCN([C@H]3CCCC[C@@H]3O)CC2)cn1
InChIInChI=1S/C17H27N5O2/c1-2-18-17-19-11-13(12-20-17)16(24)22-9-7-21(8-10-22)14-5-3-4-6-15(14)23/h11-12,14-15,23H,2-10H2,1H3,(H,18,19,20)/t14-,15-/m0/s1
InChIKeyTWBRGRBTZHHXLO-GJZGRUSLSA-N
MW333.44 g/mol
LogP0.97
Rot. Bonds4

About [2-(ethylamino)pyrimidin-5-yl]-[4-[(1S,2S)-2-hydroxycyclohexyl]piperazin-1-yl]methanone

[2-(ethylamino)pyrimidin-5-yl]-[4-[(1S,2S)-2-hydroxycyclohexyl]piperazin-1-yl]methanone (PubChem CID 72872708) has the molecular formula C17H27N5O2 and a molecular weight of 333.44 g/mol. Its IUPAC name is [2-(ethylamino)pyrimidin-5-yl]-[4-[(1S,2S)-2-hydroxycyclohexyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name[2-(ethylamino)pyrimidin-5-yl]-[4-[(1S,2S)-2-hydroxycyclohexyl]piperazin-1-yl]methanone
PubChem CID72872708
Molecular FormulaC17H27N5O2
Molecular Weight333.44 g/mol
Exact Mass333.22
IUPAC Name[2-(ethylamino)pyrimidin-5-yl]-[4-[(1S,2S)-2-hydroxycyclohexyl]piperazin-1-yl]methanone
SMILESCCNc1ncc(C(=O)N2CCN([C@H]3CCCC[C@@H]3O)CC2)cn1
InChIInChI=1S/C17H27N5O2/c1-2-18-17-19-11-13(12-20-17)16(24)22-9-7-21(8-10-22)14-5-3-4-6-15(14)23/h11-12,14-15,23H,2-10H2,1H3,(H,18,19,20)/t14-,15-/m0/s1
InChIKeyTWBRGRBTZHHXLO-GJZGRUSLSA-N
XLogP0.97
TPSA81.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.44
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-(ethylamino)pyrimidin-5-yl]-[4-[(1S,2S)-2-hydroxycyclohexyl]piperazin-1-yl]methanone?
The IUPAC name of [2-(ethylamino)pyrimidin-5-yl]-[4-[(1S,2S)-2-hydroxycyclohexyl]piperazin-1-yl]methanone (CID 72872708) is [2-(ethylamino)pyrimidin-5-yl]-[4-[(1S,2S)-2-hydroxycyclohexyl]piperazin-1-yl]methanone.
What is the SMILES notation for [2-(ethylamino)pyrimidin-5-yl]-[4-[(1S,2S)-2-hydroxycyclohexyl]piperazin-1-yl]methanone?
The canonical SMILES for [2-(ethylamino)pyrimidin-5-yl]-[4-[(1S,2S)-2-hydroxycyclohexyl]piperazin-1-yl]methanone is CCNc1ncc(C(=O)N2CCN([C@H]3CCCC[C@@H]3O)CC2)cn1.
What is the InChIKey of [2-(ethylamino)pyrimidin-5-yl]-[4-[(1S,2S)-2-hydroxycyclohexyl]piperazin-1-yl]methanone?
The InChIKey is TWBRGRBTZHHXLO-GJZGRUSLSA-N. The full InChI is InChI=1S/C17H27N5O2/c1-2-18-17-19-11-13(12-20-17)16(24)22-9-7-21(8-10-22)14-5-3-4-6-15(14)23/h11-12,14-15,23H,2-10H2,1H3,(H,18,19,20)/t14-,15-/m0/s1.
What are the key properties of [2-(ethylamino)pyrimidin-5-yl]-[4-[(1S,2S)-2-hydroxycyclohexyl]piperazin-1-yl]methanone?
[2-(ethylamino)pyrimidin-5-yl]-[4-[(1S,2S)-2-hydroxycyclohexyl]piperazin-1-yl]methanone has a molecular weight of 333.44 g/mol, XLogP of 0.97, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(ethylamino)pyrimidin-5-yl]-[4-[(1S,2S)-2-hydroxycyclohexyl]piperazin-1-yl]methanone is sourced from PubChem (CID 72872708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).