[3-[6-(aminomethyl)pyrimidin-4-yl]oxyphenyl]-[4-(3,5-dichloro-2-pyridinyl)piperazin-1-yl]methanone;hydrochloride

C21H21Cl3N6O2 — CID 135185966

IUPAC[3-[6-(aminomethyl)pyrimidin-4-yl]oxyphenyl]-[4-(3,5-dichloro-2-pyridinyl)piperazin-1-yl]methanone;hydrochloride
SMILESCl.NCc1cc(Oc2cccc(C(=O)N3CCN(c4ncc(Cl)cc4Cl)CC3)c2)ncn1
InChIInChI=1S/C21H20Cl2N6O2.ClH/c22-15-9-18(23)20(25-12-15)28-4-6-29(7-5-28)21(30)14-2-1-3-17(8-14)31-19-10-16(11-24)26-13-27-19;/h1-3,8-10,12-13H,4-7,11,24H2;1H
InChIKeyOMHWRNFDNMDWSS-UHFFFAOYSA-N
MW495.80 g/mol
LogP3.81
Rot. Bonds5

About [3-[6-(aminomethyl)pyrimidin-4-yl]oxyphenyl]-[4-(3,5-dichloro-2-pyridinyl)piperazin-1-yl]methanone;hydrochloride

[3-[6-(aminomethyl)pyrimidin-4-yl]oxyphenyl]-[4-(3,5-dichloro-2-pyridinyl)piperazin-1-yl]methanone;hydrochloride (PubChem CID 135185966) has the molecular formula C21H21Cl3N6O2 and a molecular weight of 495.80 g/mol. Its IUPAC name is [3-[6-(aminomethyl)pyrimidin-4-yl]oxyphenyl]-[4-(3,5-dichloro-2-pyridinyl)piperazin-1-yl]methanone;hydrochloride.

Molecular Properties

Compound Name[3-[6-(aminomethyl)pyrimidin-4-yl]oxyphenyl]-[4-(3,5-dichloro-2-pyridinyl)piperazin-1-yl]methanone;hydrochloride
PubChem CID135185966
Molecular FormulaC21H21Cl3N6O2
Molecular Weight495.80 g/mol
Exact Mass494.08
IUPAC Name[3-[6-(aminomethyl)pyrimidin-4-yl]oxyphenyl]-[4-(3,5-dichloro-2-pyridinyl)piperazin-1-yl]methanone;hydrochloride
SMILESCl.NCc1cc(Oc2cccc(C(=O)N3CCN(c4ncc(Cl)cc4Cl)CC3)c2)ncn1
InChIInChI=1S/C21H20Cl2N6O2.ClH/c22-15-9-18(23)20(25-12-15)28-4-6-29(7-5-28)21(30)14-2-1-3-17(8-14)31-19-10-16(11-24)26-13-27-19;/h1-3,8-10,12-13H,4-7,11,24H2;1H
InChIKeyOMHWRNFDNMDWSS-UHFFFAOYSA-N
XLogP3.81
TPSA97.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.80
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [3-[6-(aminomethyl)pyrimidin-4-yl]oxyphenyl]-[4-(3,5-dichloro-2-pyridinyl)piperazin-1-yl]methanone;hydrochloride?
The IUPAC name of [3-[6-(aminomethyl)pyrimidin-4-yl]oxyphenyl]-[4-(3,5-dichloro-2-pyridinyl)piperazin-1-yl]methanone;hydrochloride (CID 135185966) is [3-[6-(aminomethyl)pyrimidin-4-yl]oxyphenyl]-[4-(3,5-dichloro-2-pyridinyl)piperazin-1-yl]methanone;hydrochloride.
What is the SMILES notation for [3-[6-(aminomethyl)pyrimidin-4-yl]oxyphenyl]-[4-(3,5-dichloro-2-pyridinyl)piperazin-1-yl]methanone;hydrochloride?
The canonical SMILES for [3-[6-(aminomethyl)pyrimidin-4-yl]oxyphenyl]-[4-(3,5-dichloro-2-pyridinyl)piperazin-1-yl]methanone;hydrochloride is Cl.NCc1cc(Oc2cccc(C(=O)N3CCN(c4ncc(Cl)cc4Cl)CC3)c2)ncn1.
What is the InChIKey of [3-[6-(aminomethyl)pyrimidin-4-yl]oxyphenyl]-[4-(3,5-dichloro-2-pyridinyl)piperazin-1-yl]methanone;hydrochloride?
The InChIKey is OMHWRNFDNMDWSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20Cl2N6O2.ClH/c22-15-9-18(23)20(25-12-15)28-4-6-29(7-5-28)21(30)14-2-1-3-17(8-14)31-19-10-16(11-24)26-13-27-19;/h1-3,8-10,12-13H,4-7,11,24H2;1H.
What are the key properties of [3-[6-(aminomethyl)pyrimidin-4-yl]oxyphenyl]-[4-(3,5-dichloro-2-pyridinyl)piperazin-1-yl]methanone;hydrochloride?
[3-[6-(aminomethyl)pyrimidin-4-yl]oxyphenyl]-[4-(3,5-dichloro-2-pyridinyl)piperazin-1-yl]methanone;hydrochloride has a molecular weight of 495.80 g/mol, XLogP of 3.81, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[6-(aminomethyl)pyrimidin-4-yl]oxyphenyl]-[4-(3,5-dichloro-2-pyridinyl)piperazin-1-yl]methanone;hydrochloride is sourced from PubChem (CID 135185966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).