4-N-cyclopropyl-5-nitro-2-N-[1-[(3R)-oxolan-3-yl]piperidin-4-yl]pyrimidine-2,4-diamine

C16H24N6O3 — CID 97010356

IUPAC4-N-cyclopropyl-5-nitro-2-N-[1-[(3R)-oxolan-3-yl]piperidin-4-yl]pyrimidine-2,4-diamine
SMILESO=[N+]([O-])c1cnc(NC2CCN([C@@H]3CCOC3)CC2)nc1NC1CC1
InChIInChI=1S/C16H24N6O3/c23-22(24)14-9-17-16(20-15(14)18-11-1-2-11)19-12-3-6-21(7-4-12)13-5-8-25-10-13/h9,11-13H,1-8,10H2,(H2,17,18,19,20)/t13-/m1/s1
InChIKeyLGILSQLNFJDLPG-CYBMUJFWSA-N
MW348.41 g/mol
LogP1.62
Rot. Bonds6

About 4-N-cyclopropyl-5-nitro-2-N-[1-[(3R)-oxolan-3-yl]piperidin-4-yl]pyrimidine-2,4-diamine

4-N-cyclopropyl-5-nitro-2-N-[1-[(3R)-oxolan-3-yl]piperidin-4-yl]pyrimidine-2,4-diamine (PubChem CID 97010356) has the molecular formula C16H24N6O3 and a molecular weight of 348.41 g/mol. Its IUPAC name is 4-N-cyclopropyl-5-nitro-2-N-[1-[(3R)-oxolan-3-yl]piperidin-4-yl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-cyclopropyl-5-nitro-2-N-[1-[(3R)-oxolan-3-yl]piperidin-4-yl]pyrimidine-2,4-diamine
PubChem CID97010356
Molecular FormulaC16H24N6O3
Molecular Weight348.41 g/mol
Exact Mass348.19
IUPAC Name4-N-cyclopropyl-5-nitro-2-N-[1-[(3R)-oxolan-3-yl]piperidin-4-yl]pyrimidine-2,4-diamine
SMILESO=[N+]([O-])c1cnc(NC2CCN([C@@H]3CCOC3)CC2)nc1NC1CC1
InChIInChI=1S/C16H24N6O3/c23-22(24)14-9-17-16(20-15(14)18-11-1-2-11)19-12-3-6-21(7-4-12)13-5-8-25-10-13/h9,11-13H,1-8,10H2,(H2,17,18,19,20)/t13-/m1/s1
InChIKeyLGILSQLNFJDLPG-CYBMUJFWSA-N
XLogP1.62
TPSA105.45 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.41
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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 4-N-cyclopropyl-5-nitro-2-N-[1-[(3R)-oxolan-3-yl]piperidin-4-yl]pyrimidine-2,4-diamine?
The IUPAC name of 4-N-cyclopropyl-5-nitro-2-N-[1-[(3R)-oxolan-3-yl]piperidin-4-yl]pyrimidine-2,4-diamine (CID 97010356) is 4-N-cyclopropyl-5-nitro-2-N-[1-[(3R)-oxolan-3-yl]piperidin-4-yl]pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-cyclopropyl-5-nitro-2-N-[1-[(3R)-oxolan-3-yl]piperidin-4-yl]pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-cyclopropyl-5-nitro-2-N-[1-[(3R)-oxolan-3-yl]piperidin-4-yl]pyrimidine-2,4-diamine is O=[N+]([O-])c1cnc(NC2CCN([C@@H]3CCOC3)CC2)nc1NC1CC1.
What is the InChIKey of 4-N-cyclopropyl-5-nitro-2-N-[1-[(3R)-oxolan-3-yl]piperidin-4-yl]pyrimidine-2,4-diamine?
The InChIKey is LGILSQLNFJDLPG-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H24N6O3/c23-22(24)14-9-17-16(20-15(14)18-11-1-2-11)19-12-3-6-21(7-4-12)13-5-8-25-10-13/h9,11-13H,1-8,10H2,(H2,17,18,19,20)/t13-/m1/s1.
What are the key properties of 4-N-cyclopropyl-5-nitro-2-N-[1-[(3R)-oxolan-3-yl]piperidin-4-yl]pyrimidine-2,4-diamine?
4-N-cyclopropyl-5-nitro-2-N-[1-[(3R)-oxolan-3-yl]piperidin-4-yl]pyrimidine-2,4-diamine has a molecular weight of 348.41 g/mol, XLogP of 1.62, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-cyclopropyl-5-nitro-2-N-[1-[(3R)-oxolan-3-yl]piperidin-4-yl]pyrimidine-2,4-diamine is sourced from PubChem (CID 97010356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).