4-[6-chloro-2-[2-(cyclopropylamino)-2-oxoethyl]sulfanylpyrimidin-4-yl]-2-methyl-N-propylpiperazine-1-carboxamide

C18H27ClN6O2S — CID 3452766

IUPAC4-[6-chloro-2-[2-(cyclopropylamino)-2-oxoethyl]sulfanylpyrimidin-4-yl]-2-methyl-N-propylpiperazine-1-carboxamide
SMILESCCCNC(=O)N1CCN(c2cc(Cl)nc(SCC(=O)NC3CC3)n2)CC1C
InChIInChI=1S/C18H27ClN6O2S/c1-3-6-20-18(27)25-8-7-24(10-12(25)2)15-9-14(19)22-17(23-15)28-11-16(26)21-13-4-5-13/h9,12-13H,3-8,10-11H2,1-2H3,(H,20,27)(H,21,26)
InChIKeyWAGUOBISSYPPEN-UHFFFAOYSA-N
MW426.97 g/mol
LogP2.13
Rot. Bonds7

About 4-[6-chloro-2-[2-(cyclopropylamino)-2-oxoethyl]sulfanylpyrimidin-4-yl]-2-methyl-N-propylpiperazine-1-carboxamide

4-[6-chloro-2-[2-(cyclopropylamino)-2-oxoethyl]sulfanylpyrimidin-4-yl]-2-methyl-N-propylpiperazine-1-carboxamide (PubChem CID 3452766) has the molecular formula C18H27ClN6O2S and a molecular weight of 426.97 g/mol. Its IUPAC name is 4-[6-chloro-2-[2-(cyclopropylamino)-2-oxoethyl]sulfanylpyrimidin-4-yl]-2-methyl-N-propylpiperazine-1-carboxamide.

Molecular Properties

Compound Name4-[6-chloro-2-[2-(cyclopropylamino)-2-oxoethyl]sulfanylpyrimidin-4-yl]-2-methyl-N-propylpiperazine-1-carboxamide
PubChem CID3452766
Molecular FormulaC18H27ClN6O2S
Molecular Weight426.97 g/mol
Exact Mass426.16
IUPAC Name4-[6-chloro-2-[2-(cyclopropylamino)-2-oxoethyl]sulfanylpyrimidin-4-yl]-2-methyl-N-propylpiperazine-1-carboxamide
SMILESCCCNC(=O)N1CCN(c2cc(Cl)nc(SCC(=O)NC3CC3)n2)CC1C
InChIInChI=1S/C18H27ClN6O2S/c1-3-6-20-18(27)25-8-7-24(10-12(25)2)15-9-14(19)22-17(23-15)28-11-16(26)21-13-4-5-13/h9,12-13H,3-8,10-11H2,1-2H3,(H,20,27)(H,21,26)
InChIKeyWAGUOBISSYPPEN-UHFFFAOYSA-N
XLogP2.13
TPSA90.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.97
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[6-chloro-2-[2-(cyclopropylamino)-2-oxoethyl]sulfanylpyrimidin-4-yl]-2-methyl-N-propylpiperazine-1-carboxamide?
The IUPAC name of 4-[6-chloro-2-[2-(cyclopropylamino)-2-oxoethyl]sulfanylpyrimidin-4-yl]-2-methyl-N-propylpiperazine-1-carboxamide (CID 3452766) is 4-[6-chloro-2-[2-(cyclopropylamino)-2-oxoethyl]sulfanylpyrimidin-4-yl]-2-methyl-N-propylpiperazine-1-carboxamide.
What is the SMILES notation for 4-[6-chloro-2-[2-(cyclopropylamino)-2-oxoethyl]sulfanylpyrimidin-4-yl]-2-methyl-N-propylpiperazine-1-carboxamide?
The canonical SMILES for 4-[6-chloro-2-[2-(cyclopropylamino)-2-oxoethyl]sulfanylpyrimidin-4-yl]-2-methyl-N-propylpiperazine-1-carboxamide is CCCNC(=O)N1CCN(c2cc(Cl)nc(SCC(=O)NC3CC3)n2)CC1C.
What is the InChIKey of 4-[6-chloro-2-[2-(cyclopropylamino)-2-oxoethyl]sulfanylpyrimidin-4-yl]-2-methyl-N-propylpiperazine-1-carboxamide?
The InChIKey is WAGUOBISSYPPEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27ClN6O2S/c1-3-6-20-18(27)25-8-7-24(10-12(25)2)15-9-14(19)22-17(23-15)28-11-16(26)21-13-4-5-13/h9,12-13H,3-8,10-11H2,1-2H3,(H,20,27)(H,21,26).
What are the key properties of 4-[6-chloro-2-[2-(cyclopropylamino)-2-oxoethyl]sulfanylpyrimidin-4-yl]-2-methyl-N-propylpiperazine-1-carboxamide?
4-[6-chloro-2-[2-(cyclopropylamino)-2-oxoethyl]sulfanylpyrimidin-4-yl]-2-methyl-N-propylpiperazine-1-carboxamide has a molecular weight of 426.97 g/mol, XLogP of 2.13, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-chloro-2-[2-(cyclopropylamino)-2-oxoethyl]sulfanylpyrimidin-4-yl]-2-methyl-N-propylpiperazine-1-carboxamide is sourced from PubChem (CID 3452766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).