N-[4-(3-hydroxypropyl)-1,2-dihydronaphthalen-1-yl]-2,4-dimethylpyrrolo[1,2-a]pyrimidine-8-carboxamide

C23H25N3O2 — CID 121318363

IUPACN-[4-(3-hydroxypropyl)-1,2-dihydronaphthalen-1-yl]-2,4-dimethylpyrrolo[1,2-a]pyrimidine-8-carboxamide
SMILESCc1cc(C)n2ccc(C(=O)NC3CC=C(CCCO)c4ccccc43)c2n1
InChIInChI=1S/C23H25N3O2/c1-15-14-16(2)26-12-11-20(22(26)24-15)23(28)25-21-10-9-17(6-5-13-27)18-7-3-4-8-19(18)21/h3-4,7-9,11-12,14,21,27H,5-6,10,13H2,1-2H3,(H,25,28)
InChIKeyZCMUUAGXWSTNBR-UHFFFAOYSA-N
MW375.47 g/mol
LogP3.98
Rot. Bonds5

About N-[4-(3-hydroxypropyl)-1,2-dihydronaphthalen-1-yl]-2,4-dimethylpyrrolo[1,2-a]pyrimidine-8-carboxamide

N-[4-(3-hydroxypropyl)-1,2-dihydronaphthalen-1-yl]-2,4-dimethylpyrrolo[1,2-a]pyrimidine-8-carboxamide (PubChem CID 121318363) has the molecular formula C23H25N3O2 and a molecular weight of 375.47 g/mol. Its IUPAC name is N-[4-(3-hydroxypropyl)-1,2-dihydronaphthalen-1-yl]-2,4-dimethylpyrrolo[1,2-a]pyrimidine-8-carboxamide.

Molecular Properties

Compound NameN-[4-(3-hydroxypropyl)-1,2-dihydronaphthalen-1-yl]-2,4-dimethylpyrrolo[1,2-a]pyrimidine-8-carboxamide
PubChem CID121318363
Molecular FormulaC23H25N3O2
Molecular Weight375.47 g/mol
Exact Mass375.19
IUPAC NameN-[4-(3-hydroxypropyl)-1,2-dihydronaphthalen-1-yl]-2,4-dimethylpyrrolo[1,2-a]pyrimidine-8-carboxamide
SMILESCc1cc(C)n2ccc(C(=O)NC3CC=C(CCCO)c4ccccc43)c2n1
InChIInChI=1S/C23H25N3O2/c1-15-14-16(2)26-12-11-20(22(26)24-15)23(28)25-21-10-9-17(6-5-13-27)18-7-3-4-8-19(18)21/h3-4,7-9,11-12,14,21,27H,5-6,10,13H2,1-2H3,(H,25,28)
InChIKeyZCMUUAGXWSTNBR-UHFFFAOYSA-N
XLogP3.98
TPSA66.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.47
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[4-(3-hydroxypropyl)-1,2-dihydronaphthalen-1-yl]-2,4-dimethylpyrrolo[1,2-a]pyrimidine-8-carboxamide?
The IUPAC name of N-[4-(3-hydroxypropyl)-1,2-dihydronaphthalen-1-yl]-2,4-dimethylpyrrolo[1,2-a]pyrimidine-8-carboxamide (CID 121318363) is N-[4-(3-hydroxypropyl)-1,2-dihydronaphthalen-1-yl]-2,4-dimethylpyrrolo[1,2-a]pyrimidine-8-carboxamide.
What is the SMILES notation for N-[4-(3-hydroxypropyl)-1,2-dihydronaphthalen-1-yl]-2,4-dimethylpyrrolo[1,2-a]pyrimidine-8-carboxamide?
The canonical SMILES for N-[4-(3-hydroxypropyl)-1,2-dihydronaphthalen-1-yl]-2,4-dimethylpyrrolo[1,2-a]pyrimidine-8-carboxamide is Cc1cc(C)n2ccc(C(=O)NC3CC=C(CCCO)c4ccccc43)c2n1.
What is the InChIKey of N-[4-(3-hydroxypropyl)-1,2-dihydronaphthalen-1-yl]-2,4-dimethylpyrrolo[1,2-a]pyrimidine-8-carboxamide?
The InChIKey is ZCMUUAGXWSTNBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O2/c1-15-14-16(2)26-12-11-20(22(26)24-15)23(28)25-21-10-9-17(6-5-13-27)18-7-3-4-8-19(18)21/h3-4,7-9,11-12,14,21,27H,5-6,10,13H2,1-2H3,(H,25,28).
What are the key properties of N-[4-(3-hydroxypropyl)-1,2-dihydronaphthalen-1-yl]-2,4-dimethylpyrrolo[1,2-a]pyrimidine-8-carboxamide?
N-[4-(3-hydroxypropyl)-1,2-dihydronaphthalen-1-yl]-2,4-dimethylpyrrolo[1,2-a]pyrimidine-8-carboxamide has a molecular weight of 375.47 g/mol, XLogP of 3.98, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-hydroxypropyl)-1,2-dihydronaphthalen-1-yl]-2,4-dimethylpyrrolo[1,2-a]pyrimidine-8-carboxamide is sourced from PubChem (CID 121318363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).