N-(6,7-difluoro-4-methyl-2,3-dihydrochromen-4-yl)-4-(methoxymethyl)-2-methylpyrrolo[1,2-a]pyrimidine-8-carboxamide

C21H21F2N3O3 — CID 135195301

IUPACN-(6,7-difluoro-4-methyl-2,3-dihydrochromen-4-yl)-4-(methoxymethyl)-2-methylpyrrolo[1,2-a]pyrimidine-8-carboxamide
SMILESCOCc1cc(C)nc2c(C(=O)NC3(C)CCOc4cc(F)c(F)cc43)ccn12
InChIInChI=1S/C21H21F2N3O3/c1-12-8-13(11-28-3)26-6-4-14(19(26)24-12)20(27)25-21(2)5-7-29-18-10-17(23)16(22)9-15(18)21/h4,6,8-10H,5,7,11H2,1-3H3,(H,25,27)
InChIKeyZWXBVLNVBYKLIQ-UHFFFAOYSA-N
MW401.41 g/mol
LogP3.50
Rot. Bonds4

About N-(6,7-difluoro-4-methyl-2,3-dihydrochromen-4-yl)-4-(methoxymethyl)-2-methylpyrrolo[1,2-a]pyrimidine-8-carboxamide

N-(6,7-difluoro-4-methyl-2,3-dihydrochromen-4-yl)-4-(methoxymethyl)-2-methylpyrrolo[1,2-a]pyrimidine-8-carboxamide (PubChem CID 135195301) has the molecular formula C21H21F2N3O3 and a molecular weight of 401.41 g/mol. Its IUPAC name is N-(6,7-difluoro-4-methyl-2,3-dihydrochromen-4-yl)-4-(methoxymethyl)-2-methylpyrrolo[1,2-a]pyrimidine-8-carboxamide.

Molecular Properties

Compound NameN-(6,7-difluoro-4-methyl-2,3-dihydrochromen-4-yl)-4-(methoxymethyl)-2-methylpyrrolo[1,2-a]pyrimidine-8-carboxamide
PubChem CID135195301
Molecular FormulaC21H21F2N3O3
Molecular Weight401.41 g/mol
Exact Mass401.16
IUPAC NameN-(6,7-difluoro-4-methyl-2,3-dihydrochromen-4-yl)-4-(methoxymethyl)-2-methylpyrrolo[1,2-a]pyrimidine-8-carboxamide
SMILESCOCc1cc(C)nc2c(C(=O)NC3(C)CCOc4cc(F)c(F)cc43)ccn12
InChIInChI=1S/C21H21F2N3O3/c1-12-8-13(11-28-3)26-6-4-14(19(26)24-12)20(27)25-21(2)5-7-29-18-10-17(23)16(22)9-15(18)21/h4,6,8-10H,5,7,11H2,1-3H3,(H,25,27)
InChIKeyZWXBVLNVBYKLIQ-UHFFFAOYSA-N
XLogP3.50
TPSA64.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.41
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(6,7-difluoro-4-methyl-2,3-dihydrochromen-4-yl)-4-(methoxymethyl)-2-methylpyrrolo[1,2-a]pyrimidine-8-carboxamide?
The IUPAC name of N-(6,7-difluoro-4-methyl-2,3-dihydrochromen-4-yl)-4-(methoxymethyl)-2-methylpyrrolo[1,2-a]pyrimidine-8-carboxamide (CID 135195301) is N-(6,7-difluoro-4-methyl-2,3-dihydrochromen-4-yl)-4-(methoxymethyl)-2-methylpyrrolo[1,2-a]pyrimidine-8-carboxamide.
What is the SMILES notation for N-(6,7-difluoro-4-methyl-2,3-dihydrochromen-4-yl)-4-(methoxymethyl)-2-methylpyrrolo[1,2-a]pyrimidine-8-carboxamide?
The canonical SMILES for N-(6,7-difluoro-4-methyl-2,3-dihydrochromen-4-yl)-4-(methoxymethyl)-2-methylpyrrolo[1,2-a]pyrimidine-8-carboxamide is COCc1cc(C)nc2c(C(=O)NC3(C)CCOc4cc(F)c(F)cc43)ccn12.
What is the InChIKey of N-(6,7-difluoro-4-methyl-2,3-dihydrochromen-4-yl)-4-(methoxymethyl)-2-methylpyrrolo[1,2-a]pyrimidine-8-carboxamide?
The InChIKey is ZWXBVLNVBYKLIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F2N3O3/c1-12-8-13(11-28-3)26-6-4-14(19(26)24-12)20(27)25-21(2)5-7-29-18-10-17(23)16(22)9-15(18)21/h4,6,8-10H,5,7,11H2,1-3H3,(H,25,27).
What are the key properties of N-(6,7-difluoro-4-methyl-2,3-dihydrochromen-4-yl)-4-(methoxymethyl)-2-methylpyrrolo[1,2-a]pyrimidine-8-carboxamide?
N-(6,7-difluoro-4-methyl-2,3-dihydrochromen-4-yl)-4-(methoxymethyl)-2-methylpyrrolo[1,2-a]pyrimidine-8-carboxamide has a molecular weight of 401.41 g/mol, XLogP of 3.50, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6,7-difluoro-4-methyl-2,3-dihydrochromen-4-yl)-4-(methoxymethyl)-2-methylpyrrolo[1,2-a]pyrimidine-8-carboxamide is sourced from PubChem (CID 135195301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).