2-[(2S)-2-benzylpyrrolidin-1-yl]-5-nitropyrimidin-4-amine

C15H17N5O2 — CID 97015315

IUPAC2-[(2S)-2-benzylpyrrolidin-1-yl]-5-nitropyrimidin-4-amine
SMILESNc1nc(N2CCC[C@H]2Cc2ccccc2)ncc1[N+](=O)[O-]
InChIInChI=1S/C15H17N5O2/c16-14-13(20(21)22)10-17-15(18-14)19-8-4-7-12(19)9-11-5-2-1-3-6-11/h1-3,5-6,10,12H,4,7-9H2,(H2,16,17,18)/t12-/m0/s1
InChIKeyPYCXHPVXTUYDPN-LBPRGKRZSA-N
MW299.33 g/mol
LogP2.18
Rot. Bonds4

About 2-[(2S)-2-benzylpyrrolidin-1-yl]-5-nitropyrimidin-4-amine

2-[(2S)-2-benzylpyrrolidin-1-yl]-5-nitropyrimidin-4-amine (PubChem CID 97015315) has the molecular formula C15H17N5O2 and a molecular weight of 299.33 g/mol. Its IUPAC name is 2-[(2S)-2-benzylpyrrolidin-1-yl]-5-nitropyrimidin-4-amine.

Molecular Properties

Compound Name2-[(2S)-2-benzylpyrrolidin-1-yl]-5-nitropyrimidin-4-amine
PubChem CID97015315
Molecular FormulaC15H17N5O2
Molecular Weight299.33 g/mol
Exact Mass299.14
IUPAC Name2-[(2S)-2-benzylpyrrolidin-1-yl]-5-nitropyrimidin-4-amine
SMILESNc1nc(N2CCC[C@H]2Cc2ccccc2)ncc1[N+](=O)[O-]
InChIInChI=1S/C15H17N5O2/c16-14-13(20(21)22)10-17-15(18-14)19-8-4-7-12(19)9-11-5-2-1-3-6-11/h1-3,5-6,10,12H,4,7-9H2,(H2,16,17,18)/t12-/m0/s1
InChIKeyPYCXHPVXTUYDPN-LBPRGKRZSA-N
XLogP2.18
TPSA98.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.33
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 2-[(2S)-2-benzylpyrrolidin-1-yl]-5-nitropyrimidin-4-amine?
The IUPAC name of 2-[(2S)-2-benzylpyrrolidin-1-yl]-5-nitropyrimidin-4-amine (CID 97015315) is 2-[(2S)-2-benzylpyrrolidin-1-yl]-5-nitropyrimidin-4-amine.
What is the SMILES notation for 2-[(2S)-2-benzylpyrrolidin-1-yl]-5-nitropyrimidin-4-amine?
The canonical SMILES for 2-[(2S)-2-benzylpyrrolidin-1-yl]-5-nitropyrimidin-4-amine is Nc1nc(N2CCC[C@H]2Cc2ccccc2)ncc1[N+](=O)[O-].
What is the InChIKey of 2-[(2S)-2-benzylpyrrolidin-1-yl]-5-nitropyrimidin-4-amine?
The InChIKey is PYCXHPVXTUYDPN-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H17N5O2/c16-14-13(20(21)22)10-17-15(18-14)19-8-4-7-12(19)9-11-5-2-1-3-6-11/h1-3,5-6,10,12H,4,7-9H2,(H2,16,17,18)/t12-/m0/s1.
What are the key properties of 2-[(2S)-2-benzylpyrrolidin-1-yl]-5-nitropyrimidin-4-amine?
2-[(2S)-2-benzylpyrrolidin-1-yl]-5-nitropyrimidin-4-amine has a molecular weight of 299.33 g/mol, XLogP of 2.18, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-2-benzylpyrrolidin-1-yl]-5-nitropyrimidin-4-amine is sourced from PubChem (CID 97015315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).