propan-2-yl 4-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-2-[2-(cyclopropylamino)-2-oxoethyl]piperazine-1-carboxylate

C20H26ClN7O3 — CID 22488599

IUPACpropan-2-yl 4-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-2-[2-(cyclopropylamino)-2-oxoethyl]piperazine-1-carboxylate
SMILESCC(C)OC(=O)N1CCN(c2cc(Cl)nc(-n3ccnc3)n2)CC1CC(=O)NC1CC1
InChIInChI=1S/C20H26ClN7O3/c1-13(2)31-20(30)28-8-7-26(11-15(28)9-18(29)23-14-3-4-14)17-10-16(21)24-19(25-17)27-6-5-22-12-27/h5-6,10,12-15H,3-4,7-9,11H2,1-2H3,(H,23,29)
InChIKeyVPKMABRQLAFPKY-UHFFFAOYSA-N
MW447.93 g/mol
LogP2.02
Rot. Bonds6

About propan-2-yl 4-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-2-[2-(cyclopropylamino)-2-oxoethyl]piperazine-1-carboxylate

propan-2-yl 4-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-2-[2-(cyclopropylamino)-2-oxoethyl]piperazine-1-carboxylate (PubChem CID 22488599) has the molecular formula C20H26ClN7O3 and a molecular weight of 447.93 g/mol. Its IUPAC name is propan-2-yl 4-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-2-[2-(cyclopropylamino)-2-oxoethyl]piperazine-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-2-[2-(cyclopropylamino)-2-oxoethyl]piperazine-1-carboxylate
PubChem CID22488599
Molecular FormulaC20H26ClN7O3
Molecular Weight447.93 g/mol
Exact Mass447.18
IUPAC Namepropan-2-yl 4-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-2-[2-(cyclopropylamino)-2-oxoethyl]piperazine-1-carboxylate
SMILESCC(C)OC(=O)N1CCN(c2cc(Cl)nc(-n3ccnc3)n2)CC1CC(=O)NC1CC1
InChIInChI=1S/C20H26ClN7O3/c1-13(2)31-20(30)28-8-7-26(11-15(28)9-18(29)23-14-3-4-14)17-10-16(21)24-19(25-17)27-6-5-22-12-27/h5-6,10,12-15H,3-4,7-9,11H2,1-2H3,(H,23,29)
InChIKeyVPKMABRQLAFPKY-UHFFFAOYSA-N
XLogP2.02
TPSA105.48 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.93
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-2-[2-(cyclopropylamino)-2-oxoethyl]piperazine-1-carboxylate?
The IUPAC name of propan-2-yl 4-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-2-[2-(cyclopropylamino)-2-oxoethyl]piperazine-1-carboxylate (CID 22488599) is propan-2-yl 4-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-2-[2-(cyclopropylamino)-2-oxoethyl]piperazine-1-carboxylate.
What is the SMILES notation for propan-2-yl 4-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-2-[2-(cyclopropylamino)-2-oxoethyl]piperazine-1-carboxylate?
The canonical SMILES for propan-2-yl 4-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-2-[2-(cyclopropylamino)-2-oxoethyl]piperazine-1-carboxylate is CC(C)OC(=O)N1CCN(c2cc(Cl)nc(-n3ccnc3)n2)CC1CC(=O)NC1CC1.
What is the InChIKey of propan-2-yl 4-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-2-[2-(cyclopropylamino)-2-oxoethyl]piperazine-1-carboxylate?
The InChIKey is VPKMABRQLAFPKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26ClN7O3/c1-13(2)31-20(30)28-8-7-26(11-15(28)9-18(29)23-14-3-4-14)17-10-16(21)24-19(25-17)27-6-5-22-12-27/h5-6,10,12-15H,3-4,7-9,11H2,1-2H3,(H,23,29).
What are the key properties of propan-2-yl 4-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-2-[2-(cyclopropylamino)-2-oxoethyl]piperazine-1-carboxylate?
propan-2-yl 4-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-2-[2-(cyclopropylamino)-2-oxoethyl]piperazine-1-carboxylate has a molecular weight of 447.93 g/mol, XLogP of 2.02, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-2-[2-(cyclopropylamino)-2-oxoethyl]piperazine-1-carboxylate is sourced from PubChem (CID 22488599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).