acetic acid;4-[6-(aminomethyl)pyrimidin-4-yl]-N-phenylpiperazine-1-carboxamide

C18H24N6O3 — CID 135185948

IUPACacetic acid;4-[6-(aminomethyl)pyrimidin-4-yl]-N-phenylpiperazine-1-carboxamide
SMILESCC(=O)O.NCc1cc(N2CCN(C(=O)Nc3ccccc3)CC2)ncn1
InChIInChI=1S/C16H20N6O.C2H4O2/c17-11-14-10-15(19-12-18-14)21-6-8-22(9-7-21)16(23)20-13-4-2-1-3-5-13;1-2(3)4/h1-5,10,12H,6-9,11,17H2,(H,20,23);1H3,(H,3,4)
InChIKeyIDBNOZKGWUFDSQ-UHFFFAOYSA-N
MW372.43 g/mol
LogP1.38
Rot. Bonds3

About acetic acid;4-[6-(aminomethyl)pyrimidin-4-yl]-N-phenylpiperazine-1-carboxamide

acetic acid;4-[6-(aminomethyl)pyrimidin-4-yl]-N-phenylpiperazine-1-carboxamide (PubChem CID 135185948) has the molecular formula C18H24N6O3 and a molecular weight of 372.43 g/mol. Its IUPAC name is acetic acid;4-[6-(aminomethyl)pyrimidin-4-yl]-N-phenylpiperazine-1-carboxamide.

Molecular Properties

Compound Nameacetic acid;4-[6-(aminomethyl)pyrimidin-4-yl]-N-phenylpiperazine-1-carboxamide
PubChem CID135185948
Molecular FormulaC18H24N6O3
Molecular Weight372.43 g/mol
Exact Mass372.19
IUPAC Nameacetic acid;4-[6-(aminomethyl)pyrimidin-4-yl]-N-phenylpiperazine-1-carboxamide
SMILESCC(=O)O.NCc1cc(N2CCN(C(=O)Nc3ccccc3)CC2)ncn1
InChIInChI=1S/C16H20N6O.C2H4O2/c17-11-14-10-15(19-12-18-14)21-6-8-22(9-7-21)16(23)20-13-4-2-1-3-5-13;1-2(3)4/h1-5,10,12H,6-9,11,17H2,(H,20,23);1H3,(H,3,4)
InChIKeyIDBNOZKGWUFDSQ-UHFFFAOYSA-N
XLogP1.38
TPSA124.68 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.43
LogP ≤ 51.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of acetic acid;4-[6-(aminomethyl)pyrimidin-4-yl]-N-phenylpiperazine-1-carboxamide?
The IUPAC name of acetic acid;4-[6-(aminomethyl)pyrimidin-4-yl]-N-phenylpiperazine-1-carboxamide (CID 135185948) is acetic acid;4-[6-(aminomethyl)pyrimidin-4-yl]-N-phenylpiperazine-1-carboxamide.
What is the SMILES notation for acetic acid;4-[6-(aminomethyl)pyrimidin-4-yl]-N-phenylpiperazine-1-carboxamide?
The canonical SMILES for acetic acid;4-[6-(aminomethyl)pyrimidin-4-yl]-N-phenylpiperazine-1-carboxamide is CC(=O)O.NCc1cc(N2CCN(C(=O)Nc3ccccc3)CC2)ncn1.
What is the InChIKey of acetic acid;4-[6-(aminomethyl)pyrimidin-4-yl]-N-phenylpiperazine-1-carboxamide?
The InChIKey is IDBNOZKGWUFDSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N6O.C2H4O2/c17-11-14-10-15(19-12-18-14)21-6-8-22(9-7-21)16(23)20-13-4-2-1-3-5-13;1-2(3)4/h1-5,10,12H,6-9,11,17H2,(H,20,23);1H3,(H,3,4).
What are the key properties of acetic acid;4-[6-(aminomethyl)pyrimidin-4-yl]-N-phenylpiperazine-1-carboxamide?
acetic acid;4-[6-(aminomethyl)pyrimidin-4-yl]-N-phenylpiperazine-1-carboxamide has a molecular weight of 372.43 g/mol, XLogP of 1.38, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;4-[6-(aminomethyl)pyrimidin-4-yl]-N-phenylpiperazine-1-carboxamide is sourced from PubChem (CID 135185948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).