N-[2-chloro-5-(dimethylamino)pyrimidin-4-yl]-N-(2-oxaspiro[3.3]heptan-6-yl)formamide

C13H17ClN4O2 — CID 167181328

IUPACN-[2-chloro-5-(dimethylamino)pyrimidin-4-yl]-N-(2-oxaspiro[3.3]heptan-6-yl)formamide
SMILESCN(C)c1cnc(Cl)nc1N(C=O)C1CC2(COC2)C1
InChIInChI=1S/C13H17ClN4O2/c1-17(2)10-5-15-12(14)16-11(10)18(8-19)9-3-13(4-9)6-20-7-13/h5,8-9H,3-4,6-7H2,1-2H3
InChIKeyBHILTHMQABEHDT-UHFFFAOYSA-N
MW296.76 g/mol
LogP1.34
Rot. Bonds4

About N-[2-chloro-5-(dimethylamino)pyrimidin-4-yl]-N-(2-oxaspiro[3.3]heptan-6-yl)formamide

N-[2-chloro-5-(dimethylamino)pyrimidin-4-yl]-N-(2-oxaspiro[3.3]heptan-6-yl)formamide (PubChem CID 167181328) has the molecular formula C13H17ClN4O2 and a molecular weight of 296.76 g/mol. Its IUPAC name is N-[2-chloro-5-(dimethylamino)pyrimidin-4-yl]-N-(2-oxaspiro[3.3]heptan-6-yl)formamide.

Molecular Properties

Compound NameN-[2-chloro-5-(dimethylamino)pyrimidin-4-yl]-N-(2-oxaspiro[3.3]heptan-6-yl)formamide
PubChem CID167181328
Molecular FormulaC13H17ClN4O2
Molecular Weight296.76 g/mol
Exact Mass296.10
IUPAC NameN-[2-chloro-5-(dimethylamino)pyrimidin-4-yl]-N-(2-oxaspiro[3.3]heptan-6-yl)formamide
SMILESCN(C)c1cnc(Cl)nc1N(C=O)C1CC2(COC2)C1
InChIInChI=1S/C13H17ClN4O2/c1-17(2)10-5-15-12(14)16-11(10)18(8-19)9-3-13(4-9)6-20-7-13/h5,8-9H,3-4,6-7H2,1-2H3
InChIKeyBHILTHMQABEHDT-UHFFFAOYSA-N
XLogP1.34
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.76
LogP ≤ 51.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-5-(dimethylamino)pyrimidin-4-yl]-N-(2-oxaspiro[3.3]heptan-6-yl)formamide?
The IUPAC name of N-[2-chloro-5-(dimethylamino)pyrimidin-4-yl]-N-(2-oxaspiro[3.3]heptan-6-yl)formamide (CID 167181328) is N-[2-chloro-5-(dimethylamino)pyrimidin-4-yl]-N-(2-oxaspiro[3.3]heptan-6-yl)formamide.
What is the SMILES notation for N-[2-chloro-5-(dimethylamino)pyrimidin-4-yl]-N-(2-oxaspiro[3.3]heptan-6-yl)formamide?
The canonical SMILES for N-[2-chloro-5-(dimethylamino)pyrimidin-4-yl]-N-(2-oxaspiro[3.3]heptan-6-yl)formamide is CN(C)c1cnc(Cl)nc1N(C=O)C1CC2(COC2)C1.
What is the InChIKey of N-[2-chloro-5-(dimethylamino)pyrimidin-4-yl]-N-(2-oxaspiro[3.3]heptan-6-yl)formamide?
The InChIKey is BHILTHMQABEHDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN4O2/c1-17(2)10-5-15-12(14)16-11(10)18(8-19)9-3-13(4-9)6-20-7-13/h5,8-9H,3-4,6-7H2,1-2H3.
What are the key properties of N-[2-chloro-5-(dimethylamino)pyrimidin-4-yl]-N-(2-oxaspiro[3.3]heptan-6-yl)formamide?
N-[2-chloro-5-(dimethylamino)pyrimidin-4-yl]-N-(2-oxaspiro[3.3]heptan-6-yl)formamide has a molecular weight of 296.76 g/mol, XLogP of 1.34, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-5-(dimethylamino)pyrimidin-4-yl]-N-(2-oxaspiro[3.3]heptan-6-yl)formamide is sourced from PubChem (CID 167181328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).