3-[1-[6-(ethylamino)pyrimidin-4-yl]piperidin-4-yl]-1-pyrrolidin-1-ylpropan-1-one

C18H29N5O — CID 53188558

IUPAC3-[1-[6-(ethylamino)pyrimidin-4-yl]piperidin-4-yl]-1-pyrrolidin-1-ylpropan-1-one
SMILESCCNc1cc(N2CCC(CCC(=O)N3CCCC3)CC2)ncn1
InChIInChI=1S/C18H29N5O/c1-2-19-16-13-17(21-14-20-16)22-11-7-15(8-12-22)5-6-18(24)23-9-3-4-10-23/h13-15H,2-12H2,1H3,(H,19,20,21)
InChIKeyMBZHNFXAUGZMPJ-UHFFFAOYSA-N
MW331.46 g/mol
LogP2.53
Rot. Bonds6

About 3-[1-[6-(ethylamino)pyrimidin-4-yl]piperidin-4-yl]-1-pyrrolidin-1-ylpropan-1-one

3-[1-[6-(ethylamino)pyrimidin-4-yl]piperidin-4-yl]-1-pyrrolidin-1-ylpropan-1-one (PubChem CID 53188558) has the molecular formula C18H29N5O and a molecular weight of 331.46 g/mol. Its IUPAC name is 3-[1-[6-(ethylamino)pyrimidin-4-yl]piperidin-4-yl]-1-pyrrolidin-1-ylpropan-1-one.

Molecular Properties

Compound Name3-[1-[6-(ethylamino)pyrimidin-4-yl]piperidin-4-yl]-1-pyrrolidin-1-ylpropan-1-one
PubChem CID53188558
Molecular FormulaC18H29N5O
Molecular Weight331.46 g/mol
Exact Mass331.24
IUPAC Name3-[1-[6-(ethylamino)pyrimidin-4-yl]piperidin-4-yl]-1-pyrrolidin-1-ylpropan-1-one
SMILESCCNc1cc(N2CCC(CCC(=O)N3CCCC3)CC2)ncn1
InChIInChI=1S/C18H29N5O/c1-2-19-16-13-17(21-14-20-16)22-11-7-15(8-12-22)5-6-18(24)23-9-3-4-10-23/h13-15H,2-12H2,1H3,(H,19,20,21)
InChIKeyMBZHNFXAUGZMPJ-UHFFFAOYSA-N
XLogP2.53
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.46
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[6-(ethylamino)pyrimidin-4-yl]piperidin-4-yl]-1-pyrrolidin-1-ylpropan-1-one?
The IUPAC name of 3-[1-[6-(ethylamino)pyrimidin-4-yl]piperidin-4-yl]-1-pyrrolidin-1-ylpropan-1-one (CID 53188558) is 3-[1-[6-(ethylamino)pyrimidin-4-yl]piperidin-4-yl]-1-pyrrolidin-1-ylpropan-1-one.
What is the SMILES notation for 3-[1-[6-(ethylamino)pyrimidin-4-yl]piperidin-4-yl]-1-pyrrolidin-1-ylpropan-1-one?
The canonical SMILES for 3-[1-[6-(ethylamino)pyrimidin-4-yl]piperidin-4-yl]-1-pyrrolidin-1-ylpropan-1-one is CCNc1cc(N2CCC(CCC(=O)N3CCCC3)CC2)ncn1.
What is the InChIKey of 3-[1-[6-(ethylamino)pyrimidin-4-yl]piperidin-4-yl]-1-pyrrolidin-1-ylpropan-1-one?
The InChIKey is MBZHNFXAUGZMPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N5O/c1-2-19-16-13-17(21-14-20-16)22-11-7-15(8-12-22)5-6-18(24)23-9-3-4-10-23/h13-15H,2-12H2,1H3,(H,19,20,21).
What are the key properties of 3-[1-[6-(ethylamino)pyrimidin-4-yl]piperidin-4-yl]-1-pyrrolidin-1-ylpropan-1-one?
3-[1-[6-(ethylamino)pyrimidin-4-yl]piperidin-4-yl]-1-pyrrolidin-1-ylpropan-1-one has a molecular weight of 331.46 g/mol, XLogP of 2.53, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[6-(ethylamino)pyrimidin-4-yl]piperidin-4-yl]-1-pyrrolidin-1-ylpropan-1-one is sourced from PubChem (CID 53188558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).