N-cyclohexyl-2,4-dimethylpyrrolo[1,2-a]pyrimidine-8-carboxamide;(3,3-difluorocyclobutyl)methanol

C21H29F2N3O2 — CID 145078609

IUPACN-cyclohexyl-2,4-dimethylpyrrolo[1,2-a]pyrimidine-8-carboxamide;(3,3-difluorocyclobutyl)methanol
SMILESCc1cc(C)n2ccc(C(=O)NC3CCCCC3)c2n1.OCC1CC(F)(F)C1
InChIInChI=1S/C16H21N3O.C5H8F2O/c1-11-10-12(2)19-9-8-14(15(19)17-11)16(20)18-13-6-4-3-5-7-13;6-5(7)1-4(2-5)3-8/h8-10,13H,3-7H2,1-2H3,(H,18,20);4,8H,1-3H2
InChIKeyMOCGCNDSOGZRLM-UHFFFAOYSA-N
MW393.48 g/mol
LogP4.04
Rot. Bonds3

About N-cyclohexyl-2,4-dimethylpyrrolo[1,2-a]pyrimidine-8-carboxamide;(3,3-difluorocyclobutyl)methanol

N-cyclohexyl-2,4-dimethylpyrrolo[1,2-a]pyrimidine-8-carboxamide;(3,3-difluorocyclobutyl)methanol (PubChem CID 145078609) has the molecular formula C21H29F2N3O2 and a molecular weight of 393.48 g/mol. Its IUPAC name is N-cyclohexyl-2,4-dimethylpyrrolo[1,2-a]pyrimidine-8-carboxamide;(3,3-difluorocyclobutyl)methanol.

Molecular Properties

Compound NameN-cyclohexyl-2,4-dimethylpyrrolo[1,2-a]pyrimidine-8-carboxamide;(3,3-difluorocyclobutyl)methanol
PubChem CID145078609
Molecular FormulaC21H29F2N3O2
Molecular Weight393.48 g/mol
Exact Mass393.22
IUPAC NameN-cyclohexyl-2,4-dimethylpyrrolo[1,2-a]pyrimidine-8-carboxamide;(3,3-difluorocyclobutyl)methanol
SMILESCc1cc(C)n2ccc(C(=O)NC3CCCCC3)c2n1.OCC1CC(F)(F)C1
InChIInChI=1S/C16H21N3O.C5H8F2O/c1-11-10-12(2)19-9-8-14(15(19)17-11)16(20)18-13-6-4-3-5-7-13;6-5(7)1-4(2-5)3-8/h8-10,13H,3-7H2,1-2H3,(H,18,20);4,8H,1-3H2
InChIKeyMOCGCNDSOGZRLM-UHFFFAOYSA-N
XLogP4.04
TPSA66.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.48
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-2,4-dimethylpyrrolo[1,2-a]pyrimidine-8-carboxamide;(3,3-difluorocyclobutyl)methanol?
The IUPAC name of N-cyclohexyl-2,4-dimethylpyrrolo[1,2-a]pyrimidine-8-carboxamide;(3,3-difluorocyclobutyl)methanol (CID 145078609) is N-cyclohexyl-2,4-dimethylpyrrolo[1,2-a]pyrimidine-8-carboxamide;(3,3-difluorocyclobutyl)methanol.
What is the SMILES notation for N-cyclohexyl-2,4-dimethylpyrrolo[1,2-a]pyrimidine-8-carboxamide;(3,3-difluorocyclobutyl)methanol?
The canonical SMILES for N-cyclohexyl-2,4-dimethylpyrrolo[1,2-a]pyrimidine-8-carboxamide;(3,3-difluorocyclobutyl)methanol is Cc1cc(C)n2ccc(C(=O)NC3CCCCC3)c2n1.OCC1CC(F)(F)C1.
What is the InChIKey of N-cyclohexyl-2,4-dimethylpyrrolo[1,2-a]pyrimidine-8-carboxamide;(3,3-difluorocyclobutyl)methanol?
The InChIKey is MOCGCNDSOGZRLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O.C5H8F2O/c1-11-10-12(2)19-9-8-14(15(19)17-11)16(20)18-13-6-4-3-5-7-13;6-5(7)1-4(2-5)3-8/h8-10,13H,3-7H2,1-2H3,(H,18,20);4,8H,1-3H2.
What are the key properties of N-cyclohexyl-2,4-dimethylpyrrolo[1,2-a]pyrimidine-8-carboxamide;(3,3-difluorocyclobutyl)methanol?
N-cyclohexyl-2,4-dimethylpyrrolo[1,2-a]pyrimidine-8-carboxamide;(3,3-difluorocyclobutyl)methanol has a molecular weight of 393.48 g/mol, XLogP of 4.04, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-2,4-dimethylpyrrolo[1,2-a]pyrimidine-8-carboxamide;(3,3-difluorocyclobutyl)methanol is sourced from PubChem (CID 145078609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).