2-[[3-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]-2-hydroxypropyl]-methylamino]pyrimidine-4-carboxamide

C20H27ClN6O3 — CID 19795938

IUPAC2-[[3-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]-2-hydroxypropyl]-methylamino]pyrimidine-4-carboxamide
SMILESCOc1ccc(Cl)cc1N1CCN(CC(O)CN(C)c2nccc(C(N)=O)n2)CC1
InChIInChI=1S/C20H27ClN6O3/c1-25(20-23-6-5-16(24-20)19(22)29)12-15(28)13-26-7-9-27(10-8-26)17-11-14(21)3-4-18(17)30-2/h3-6,11,15,28H,7-10,12-13H2,1-2H3,(H2,22,29)
InChIKeyKITIPKZDRVIHJQ-UHFFFAOYSA-N
MW434.93 g/mol
LogP0.86
Rot. Bonds8

About 2-[[3-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]-2-hydroxypropyl]-methylamino]pyrimidine-4-carboxamide

2-[[3-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]-2-hydroxypropyl]-methylamino]pyrimidine-4-carboxamide (PubChem CID 19795938) has the molecular formula C20H27ClN6O3 and a molecular weight of 434.93 g/mol. Its IUPAC name is 2-[[3-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]-2-hydroxypropyl]-methylamino]pyrimidine-4-carboxamide.

Molecular Properties

Compound Name2-[[3-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]-2-hydroxypropyl]-methylamino]pyrimidine-4-carboxamide
PubChem CID19795938
Molecular FormulaC20H27ClN6O3
Molecular Weight434.93 g/mol
Exact Mass434.18
IUPAC Name2-[[3-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]-2-hydroxypropyl]-methylamino]pyrimidine-4-carboxamide
SMILESCOc1ccc(Cl)cc1N1CCN(CC(O)CN(C)c2nccc(C(N)=O)n2)CC1
InChIInChI=1S/C20H27ClN6O3/c1-25(20-23-6-5-16(24-20)19(22)29)12-15(28)13-26-7-9-27(10-8-26)17-11-14(21)3-4-18(17)30-2/h3-6,11,15,28H,7-10,12-13H2,1-2H3,(H2,22,29)
InChIKeyKITIPKZDRVIHJQ-UHFFFAOYSA-N
XLogP0.86
TPSA108.05 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.93
LogP ≤ 50.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]-2-hydroxypropyl]-methylamino]pyrimidine-4-carboxamide?
The IUPAC name of 2-[[3-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]-2-hydroxypropyl]-methylamino]pyrimidine-4-carboxamide (CID 19795938) is 2-[[3-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]-2-hydroxypropyl]-methylamino]pyrimidine-4-carboxamide.
What is the SMILES notation for 2-[[3-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]-2-hydroxypropyl]-methylamino]pyrimidine-4-carboxamide?
The canonical SMILES for 2-[[3-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]-2-hydroxypropyl]-methylamino]pyrimidine-4-carboxamide is COc1ccc(Cl)cc1N1CCN(CC(O)CN(C)c2nccc(C(N)=O)n2)CC1.
What is the InChIKey of 2-[[3-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]-2-hydroxypropyl]-methylamino]pyrimidine-4-carboxamide?
The InChIKey is KITIPKZDRVIHJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27ClN6O3/c1-25(20-23-6-5-16(24-20)19(22)29)12-15(28)13-26-7-9-27(10-8-26)17-11-14(21)3-4-18(17)30-2/h3-6,11,15,28H,7-10,12-13H2,1-2H3,(H2,22,29).
What are the key properties of 2-[[3-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]-2-hydroxypropyl]-methylamino]pyrimidine-4-carboxamide?
2-[[3-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]-2-hydroxypropyl]-methylamino]pyrimidine-4-carboxamide has a molecular weight of 434.93 g/mol, XLogP of 0.86, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]-2-hydroxypropyl]-methylamino]pyrimidine-4-carboxamide is sourced from PubChem (CID 19795938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).