(2-chloro-4,6-dimethylpyrimidin-5-yl) N-[[1-(cyclopropylmethyl)-4-(cyclopropylmethylsulfonyl)cyclohexyl]methyl]carbamate

C22H32ClN3O4S — CID 89404922

IUPAC(2-chloro-4,6-dimethylpyrimidin-5-yl) N-[[1-(cyclopropylmethyl)-4-(cyclopropylmethylsulfonyl)cyclohexyl]methyl]carbamate
SMILESCc1nc(Cl)nc(C)c1OC(=O)NCC1(CC2CC2)CCC(S(=O)(=O)CC2CC2)CC1
InChIInChI=1S/C22H32ClN3O4S/c1-14-19(15(2)26-20(23)25-14)30-21(27)24-13-22(11-16-3-4-16)9-7-18(8-10-22)31(28,29)12-17-5-6-17/h16-18H,3-13H2,1-2H3,(H,24,27)
InChIKeyOMNKEFWOCGXCCH-UHFFFAOYSA-N
MW470.04 g/mol
LogP4.39
Rot. Bonds8

About (2-chloro-4,6-dimethylpyrimidin-5-yl) N-[[1-(cyclopropylmethyl)-4-(cyclopropylmethylsulfonyl)cyclohexyl]methyl]carbamate

(2-chloro-4,6-dimethylpyrimidin-5-yl) N-[[1-(cyclopropylmethyl)-4-(cyclopropylmethylsulfonyl)cyclohexyl]methyl]carbamate (PubChem CID 89404922) has the molecular formula C22H32ClN3O4S and a molecular weight of 470.04 g/mol. Its IUPAC name is (2-chloro-4,6-dimethylpyrimidin-5-yl) N-[[1-(cyclopropylmethyl)-4-(cyclopropylmethylsulfonyl)cyclohexyl]methyl]carbamate.

Molecular Properties

Compound Name(2-chloro-4,6-dimethylpyrimidin-5-yl) N-[[1-(cyclopropylmethyl)-4-(cyclopropylmethylsulfonyl)cyclohexyl]methyl]carbamate
PubChem CID89404922
Molecular FormulaC22H32ClN3O4S
Molecular Weight470.04 g/mol
Exact Mass469.18
IUPAC Name(2-chloro-4,6-dimethylpyrimidin-5-yl) N-[[1-(cyclopropylmethyl)-4-(cyclopropylmethylsulfonyl)cyclohexyl]methyl]carbamate
SMILESCc1nc(Cl)nc(C)c1OC(=O)NCC1(CC2CC2)CCC(S(=O)(=O)CC2CC2)CC1
InChIInChI=1S/C22H32ClN3O4S/c1-14-19(15(2)26-20(23)25-14)30-21(27)24-13-22(11-16-3-4-16)9-7-18(8-10-22)31(28,29)12-17-5-6-17/h16-18H,3-13H2,1-2H3,(H,24,27)
InChIKeyOMNKEFWOCGXCCH-UHFFFAOYSA-N
XLogP4.39
TPSA98.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.04
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2-chloro-4,6-dimethylpyrimidin-5-yl) N-[[1-(cyclopropylmethyl)-4-(cyclopropylmethylsulfonyl)cyclohexyl]methyl]carbamate?
The IUPAC name of (2-chloro-4,6-dimethylpyrimidin-5-yl) N-[[1-(cyclopropylmethyl)-4-(cyclopropylmethylsulfonyl)cyclohexyl]methyl]carbamate (CID 89404922) is (2-chloro-4,6-dimethylpyrimidin-5-yl) N-[[1-(cyclopropylmethyl)-4-(cyclopropylmethylsulfonyl)cyclohexyl]methyl]carbamate.
What is the SMILES notation for (2-chloro-4,6-dimethylpyrimidin-5-yl) N-[[1-(cyclopropylmethyl)-4-(cyclopropylmethylsulfonyl)cyclohexyl]methyl]carbamate?
The canonical SMILES for (2-chloro-4,6-dimethylpyrimidin-5-yl) N-[[1-(cyclopropylmethyl)-4-(cyclopropylmethylsulfonyl)cyclohexyl]methyl]carbamate is Cc1nc(Cl)nc(C)c1OC(=O)NCC1(CC2CC2)CCC(S(=O)(=O)CC2CC2)CC1.
What is the InChIKey of (2-chloro-4,6-dimethylpyrimidin-5-yl) N-[[1-(cyclopropylmethyl)-4-(cyclopropylmethylsulfonyl)cyclohexyl]methyl]carbamate?
The InChIKey is OMNKEFWOCGXCCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32ClN3O4S/c1-14-19(15(2)26-20(23)25-14)30-21(27)24-13-22(11-16-3-4-16)9-7-18(8-10-22)31(28,29)12-17-5-6-17/h16-18H,3-13H2,1-2H3,(H,24,27).
What are the key properties of (2-chloro-4,6-dimethylpyrimidin-5-yl) N-[[1-(cyclopropylmethyl)-4-(cyclopropylmethylsulfonyl)cyclohexyl]methyl]carbamate?
(2-chloro-4,6-dimethylpyrimidin-5-yl) N-[[1-(cyclopropylmethyl)-4-(cyclopropylmethylsulfonyl)cyclohexyl]methyl]carbamate has a molecular weight of 470.04 g/mol, XLogP of 4.39, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-4,6-dimethylpyrimidin-5-yl) N-[[1-(cyclopropylmethyl)-4-(cyclopropylmethylsulfonyl)cyclohexyl]methyl]carbamate is sourced from PubChem (CID 89404922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).