N-[4-chloro-5-[(4-chlorophenyl)methyl]-6-methylpyrrolo[3,2-d]pyrimidin-2-yl]-2,2-dimethylpropanamide

C19H20Cl2N4O — CID 24754904

IUPACN-[4-chloro-5-[(4-chlorophenyl)methyl]-6-methylpyrrolo[3,2-d]pyrimidin-2-yl]-2,2-dimethylpropanamide
SMILESCc1cc2nc(NC(=O)C(C)(C)C)nc(Cl)c2n1Cc1ccc(Cl)cc1
InChIInChI=1S/C19H20Cl2N4O/c1-11-9-14-15(25(11)10-12-5-7-13(20)8-6-12)16(21)23-18(22-14)24-17(26)19(2,3)4/h5-9H,10H2,1-4H3,(H,22,23,24,26)
InChIKeyPOUOXYLEQJMXSY-UHFFFAOYSA-N
MW391.30 g/mol
LogP5.08
Rot. Bonds3

About N-[4-chloro-5-[(4-chlorophenyl)methyl]-6-methylpyrrolo[3,2-d]pyrimidin-2-yl]-2,2-dimethylpropanamide

N-[4-chloro-5-[(4-chlorophenyl)methyl]-6-methylpyrrolo[3,2-d]pyrimidin-2-yl]-2,2-dimethylpropanamide (PubChem CID 24754904) has the molecular formula C19H20Cl2N4O and a molecular weight of 391.30 g/mol. Its IUPAC name is N-[4-chloro-5-[(4-chlorophenyl)methyl]-6-methylpyrrolo[3,2-d]pyrimidin-2-yl]-2,2-dimethylpropanamide.

Molecular Properties

Compound NameN-[4-chloro-5-[(4-chlorophenyl)methyl]-6-methylpyrrolo[3,2-d]pyrimidin-2-yl]-2,2-dimethylpropanamide
PubChem CID24754904
Molecular FormulaC19H20Cl2N4O
Molecular Weight391.30 g/mol
Exact Mass390.10
IUPAC NameN-[4-chloro-5-[(4-chlorophenyl)methyl]-6-methylpyrrolo[3,2-d]pyrimidin-2-yl]-2,2-dimethylpropanamide
SMILESCc1cc2nc(NC(=O)C(C)(C)C)nc(Cl)c2n1Cc1ccc(Cl)cc1
InChIInChI=1S/C19H20Cl2N4O/c1-11-9-14-15(25(11)10-12-5-7-13(20)8-6-12)16(21)23-18(22-14)24-17(26)19(2,3)4/h5-9H,10H2,1-4H3,(H,22,23,24,26)
InChIKeyPOUOXYLEQJMXSY-UHFFFAOYSA-N
XLogP5.08
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.30
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-5-[(4-chlorophenyl)methyl]-6-methylpyrrolo[3,2-d]pyrimidin-2-yl]-2,2-dimethylpropanamide?
The IUPAC name of N-[4-chloro-5-[(4-chlorophenyl)methyl]-6-methylpyrrolo[3,2-d]pyrimidin-2-yl]-2,2-dimethylpropanamide (CID 24754904) is N-[4-chloro-5-[(4-chlorophenyl)methyl]-6-methylpyrrolo[3,2-d]pyrimidin-2-yl]-2,2-dimethylpropanamide.
What is the SMILES notation for N-[4-chloro-5-[(4-chlorophenyl)methyl]-6-methylpyrrolo[3,2-d]pyrimidin-2-yl]-2,2-dimethylpropanamide?
The canonical SMILES for N-[4-chloro-5-[(4-chlorophenyl)methyl]-6-methylpyrrolo[3,2-d]pyrimidin-2-yl]-2,2-dimethylpropanamide is Cc1cc2nc(NC(=O)C(C)(C)C)nc(Cl)c2n1Cc1ccc(Cl)cc1.
What is the InChIKey of N-[4-chloro-5-[(4-chlorophenyl)methyl]-6-methylpyrrolo[3,2-d]pyrimidin-2-yl]-2,2-dimethylpropanamide?
The InChIKey is POUOXYLEQJMXSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20Cl2N4O/c1-11-9-14-15(25(11)10-12-5-7-13(20)8-6-12)16(21)23-18(22-14)24-17(26)19(2,3)4/h5-9H,10H2,1-4H3,(H,22,23,24,26).
What are the key properties of N-[4-chloro-5-[(4-chlorophenyl)methyl]-6-methylpyrrolo[3,2-d]pyrimidin-2-yl]-2,2-dimethylpropanamide?
N-[4-chloro-5-[(4-chlorophenyl)methyl]-6-methylpyrrolo[3,2-d]pyrimidin-2-yl]-2,2-dimethylpropanamide has a molecular weight of 391.30 g/mol, XLogP of 5.08, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-5-[(4-chlorophenyl)methyl]-6-methylpyrrolo[3,2-d]pyrimidin-2-yl]-2,2-dimethylpropanamide is sourced from PubChem (CID 24754904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).