N-(2-methyl-5-nitrophenyl)-4-(5-pyrrolidin-1-yl-3-pyridinyl)pyrimidin-2-amine

C20H20N6O2 — CID 59487110

IUPACN-(2-methyl-5-nitrophenyl)-4-(5-pyrrolidin-1-yl-3-pyridinyl)pyrimidin-2-amine
SMILESCc1ccc([N+](=O)[O-])cc1Nc1nccc(-c2cncc(N3CCCC3)c2)n1
InChIInChI=1S/C20H20N6O2/c1-14-4-5-16(26(27)28)11-19(14)24-20-22-7-6-18(23-20)15-10-17(13-21-12-15)25-8-2-3-9-25/h4-7,10-13H,2-3,8-9H2,1H3,(H,22,23,24)
InChIKeyTYHHFEOGGSBIMR-UHFFFAOYSA-N
MW376.42 g/mol
LogP4.10
Rot. Bonds5

About N-(2-methyl-5-nitrophenyl)-4-(5-pyrrolidin-1-yl-3-pyridinyl)pyrimidin-2-amine

N-(2-methyl-5-nitrophenyl)-4-(5-pyrrolidin-1-yl-3-pyridinyl)pyrimidin-2-amine (PubChem CID 59487110) has the molecular formula C20H20N6O2 and a molecular weight of 376.42 g/mol. Its IUPAC name is N-(2-methyl-5-nitrophenyl)-4-(5-pyrrolidin-1-yl-3-pyridinyl)pyrimidin-2-amine.

Molecular Properties

Compound NameN-(2-methyl-5-nitrophenyl)-4-(5-pyrrolidin-1-yl-3-pyridinyl)pyrimidin-2-amine
PubChem CID59487110
Molecular FormulaC20H20N6O2
Molecular Weight376.42 g/mol
Exact Mass376.16
IUPAC NameN-(2-methyl-5-nitrophenyl)-4-(5-pyrrolidin-1-yl-3-pyridinyl)pyrimidin-2-amine
SMILESCc1ccc([N+](=O)[O-])cc1Nc1nccc(-c2cncc(N3CCCC3)c2)n1
InChIInChI=1S/C20H20N6O2/c1-14-4-5-16(26(27)28)11-19(14)24-20-22-7-6-18(23-20)15-10-17(13-21-12-15)25-8-2-3-9-25/h4-7,10-13H,2-3,8-9H2,1H3,(H,22,23,24)
InChIKeyTYHHFEOGGSBIMR-UHFFFAOYSA-N
XLogP4.10
TPSA97.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.42
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2-methyl-5-nitrophenyl)-4-(5-pyrrolidin-1-yl-3-pyridinyl)pyrimidin-2-amine?
The IUPAC name of N-(2-methyl-5-nitrophenyl)-4-(5-pyrrolidin-1-yl-3-pyridinyl)pyrimidin-2-amine (CID 59487110) is N-(2-methyl-5-nitrophenyl)-4-(5-pyrrolidin-1-yl-3-pyridinyl)pyrimidin-2-amine.
What is the SMILES notation for N-(2-methyl-5-nitrophenyl)-4-(5-pyrrolidin-1-yl-3-pyridinyl)pyrimidin-2-amine?
The canonical SMILES for N-(2-methyl-5-nitrophenyl)-4-(5-pyrrolidin-1-yl-3-pyridinyl)pyrimidin-2-amine is Cc1ccc([N+](=O)[O-])cc1Nc1nccc(-c2cncc(N3CCCC3)c2)n1.
What is the InChIKey of N-(2-methyl-5-nitrophenyl)-4-(5-pyrrolidin-1-yl-3-pyridinyl)pyrimidin-2-amine?
The InChIKey is TYHHFEOGGSBIMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N6O2/c1-14-4-5-16(26(27)28)11-19(14)24-20-22-7-6-18(23-20)15-10-17(13-21-12-15)25-8-2-3-9-25/h4-7,10-13H,2-3,8-9H2,1H3,(H,22,23,24).
What are the key properties of N-(2-methyl-5-nitrophenyl)-4-(5-pyrrolidin-1-yl-3-pyridinyl)pyrimidin-2-amine?
N-(2-methyl-5-nitrophenyl)-4-(5-pyrrolidin-1-yl-3-pyridinyl)pyrimidin-2-amine has a molecular weight of 376.42 g/mol, XLogP of 4.10, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methyl-5-nitrophenyl)-4-(5-pyrrolidin-1-yl-3-pyridinyl)pyrimidin-2-amine is sourced from PubChem (CID 59487110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).