N-[(1R,2R,3R)-2-hydroxy-3-methoxycycloheptyl]-N-methylpyrimidine-4-carboxamide

C14H21N3O3 — CID 110126055

IUPACN-[(1R,2R,3R)-2-hydroxy-3-methoxycycloheptyl]-N-methylpyrimidine-4-carboxamide
SMILESCO[C@@H]1CCCC[C@@H](N(C)C(=O)c2ccncn2)[C@H]1O
InChIInChI=1S/C14H21N3O3/c1-17(14(19)10-7-8-15-9-16-10)11-5-3-4-6-12(20-2)13(11)18/h7-9,11-13,18H,3-6H2,1-2H3/t11-,12-,13-/m1/s1
InChIKeyBZADZHUGAPHSML-JHJVBQTASA-N
MW279.34 g/mol
LogP0.87
Rot. Bonds3

About N-[(1R,2R,3R)-2-hydroxy-3-methoxycycloheptyl]-N-methylpyrimidine-4-carboxamide

N-[(1R,2R,3R)-2-hydroxy-3-methoxycycloheptyl]-N-methylpyrimidine-4-carboxamide (PubChem CID 110126055) has the molecular formula C14H21N3O3 and a molecular weight of 279.34 g/mol. Its IUPAC name is N-[(1R,2R,3R)-2-hydroxy-3-methoxycycloheptyl]-N-methylpyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-[(1R,2R,3R)-2-hydroxy-3-methoxycycloheptyl]-N-methylpyrimidine-4-carboxamide
PubChem CID110126055
Molecular FormulaC14H21N3O3
Molecular Weight279.34 g/mol
Exact Mass279.16
IUPAC NameN-[(1R,2R,3R)-2-hydroxy-3-methoxycycloheptyl]-N-methylpyrimidine-4-carboxamide
SMILESCO[C@@H]1CCCC[C@@H](N(C)C(=O)c2ccncn2)[C@H]1O
InChIInChI=1S/C14H21N3O3/c1-17(14(19)10-7-8-15-9-16-10)11-5-3-4-6-12(20-2)13(11)18/h7-9,11-13,18H,3-6H2,1-2H3/t11-,12-,13-/m1/s1
InChIKeyBZADZHUGAPHSML-JHJVBQTASA-N
XLogP0.87
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,2R,3R)-2-hydroxy-3-methoxycycloheptyl]-N-methylpyrimidine-4-carboxamide?
The IUPAC name of N-[(1R,2R,3R)-2-hydroxy-3-methoxycycloheptyl]-N-methylpyrimidine-4-carboxamide (CID 110126055) is N-[(1R,2R,3R)-2-hydroxy-3-methoxycycloheptyl]-N-methylpyrimidine-4-carboxamide.
What is the SMILES notation for N-[(1R,2R,3R)-2-hydroxy-3-methoxycycloheptyl]-N-methylpyrimidine-4-carboxamide?
The canonical SMILES for N-[(1R,2R,3R)-2-hydroxy-3-methoxycycloheptyl]-N-methylpyrimidine-4-carboxamide is CO[C@@H]1CCCC[C@@H](N(C)C(=O)c2ccncn2)[C@H]1O.
What is the InChIKey of N-[(1R,2R,3R)-2-hydroxy-3-methoxycycloheptyl]-N-methylpyrimidine-4-carboxamide?
The InChIKey is BZADZHUGAPHSML-JHJVBQTASA-N. The full InChI is InChI=1S/C14H21N3O3/c1-17(14(19)10-7-8-15-9-16-10)11-5-3-4-6-12(20-2)13(11)18/h7-9,11-13,18H,3-6H2,1-2H3/t11-,12-,13-/m1/s1.
What are the key properties of N-[(1R,2R,3R)-2-hydroxy-3-methoxycycloheptyl]-N-methylpyrimidine-4-carboxamide?
N-[(1R,2R,3R)-2-hydroxy-3-methoxycycloheptyl]-N-methylpyrimidine-4-carboxamide has a molecular weight of 279.34 g/mol, XLogP of 0.87, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2R,3R)-2-hydroxy-3-methoxycycloheptyl]-N-methylpyrimidine-4-carboxamide is sourced from PubChem (CID 110126055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).