2-[2-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]ethylamino]pyrimidine-4-carboxamide

C18H23ClN6O2 — CID 19795852

IUPAC2-[2-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]ethylamino]pyrimidine-4-carboxamide
SMILESCOc1ccc(Cl)cc1N1CCN(CCNc2nccc(C(N)=O)n2)CC1
InChIInChI=1S/C18H23ClN6O2/c1-27-16-3-2-13(19)12-15(16)25-10-8-24(9-11-25)7-6-22-18-21-5-4-14(23-18)17(20)26/h2-5,12H,6-11H2,1H3,(H2,20,26)(H,21,22,23)
InChIKeyQJJQKNNCLMJNNI-UHFFFAOYSA-N
MW390.88 g/mol
LogP1.47
Rot. Bonds7

About 2-[2-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]ethylamino]pyrimidine-4-carboxamide

2-[2-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]ethylamino]pyrimidine-4-carboxamide (PubChem CID 19795852) has the molecular formula C18H23ClN6O2 and a molecular weight of 390.88 g/mol. Its IUPAC name is 2-[2-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]ethylamino]pyrimidine-4-carboxamide.

Molecular Properties

Compound Name2-[2-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]ethylamino]pyrimidine-4-carboxamide
PubChem CID19795852
Molecular FormulaC18H23ClN6O2
Molecular Weight390.88 g/mol
Exact Mass390.16
IUPAC Name2-[2-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]ethylamino]pyrimidine-4-carboxamide
SMILESCOc1ccc(Cl)cc1N1CCN(CCNc2nccc(C(N)=O)n2)CC1
InChIInChI=1S/C18H23ClN6O2/c1-27-16-3-2-13(19)12-15(16)25-10-8-24(9-11-25)7-6-22-18-21-5-4-14(23-18)17(20)26/h2-5,12H,6-11H2,1H3,(H2,20,26)(H,21,22,23)
InChIKeyQJJQKNNCLMJNNI-UHFFFAOYSA-N
XLogP1.47
TPSA96.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.88
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]ethylamino]pyrimidine-4-carboxamide?
The IUPAC name of 2-[2-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]ethylamino]pyrimidine-4-carboxamide (CID 19795852) is 2-[2-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]ethylamino]pyrimidine-4-carboxamide.
What is the SMILES notation for 2-[2-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]ethylamino]pyrimidine-4-carboxamide?
The canonical SMILES for 2-[2-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]ethylamino]pyrimidine-4-carboxamide is COc1ccc(Cl)cc1N1CCN(CCNc2nccc(C(N)=O)n2)CC1.
What is the InChIKey of 2-[2-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]ethylamino]pyrimidine-4-carboxamide?
The InChIKey is QJJQKNNCLMJNNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23ClN6O2/c1-27-16-3-2-13(19)12-15(16)25-10-8-24(9-11-25)7-6-22-18-21-5-4-14(23-18)17(20)26/h2-5,12H,6-11H2,1H3,(H2,20,26)(H,21,22,23).
What are the key properties of 2-[2-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]ethylamino]pyrimidine-4-carboxamide?
2-[2-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]ethylamino]pyrimidine-4-carboxamide has a molecular weight of 390.88 g/mol, XLogP of 1.47, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]ethylamino]pyrimidine-4-carboxamide is sourced from PubChem (CID 19795852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).