3-[2-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]ethyl]-1,1-dimethylurea

C10H17N5O3 — CID 136976704

IUPAC3-[2-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]ethyl]-1,1-dimethylurea
SMILESCOc1c(NCCNC(=O)N(C)C)nc[nH]c1=O
InChIInChI=1S/C10H17N5O3/c1-15(2)10(17)12-5-4-11-8-7(18-3)9(16)14-6-13-8/h6H,4-5H2,1-3H3,(H,12,17)(H2,11,13,14,16)
InChIKeyCDHUDCLBEVAPLR-UHFFFAOYSA-N
MW255.28 g/mol
LogP-0.54
Rot. Bonds5

About 3-[2-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]ethyl]-1,1-dimethylurea

3-[2-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]ethyl]-1,1-dimethylurea (PubChem CID 136976704) has the molecular formula C10H17N5O3 and a molecular weight of 255.28 g/mol. Its IUPAC name is 3-[2-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]ethyl]-1,1-dimethylurea.

Molecular Properties

Compound Name3-[2-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]ethyl]-1,1-dimethylurea
PubChem CID136976704
Molecular FormulaC10H17N5O3
Molecular Weight255.28 g/mol
Exact Mass255.13
IUPAC Name3-[2-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]ethyl]-1,1-dimethylurea
SMILESCOc1c(NCCNC(=O)N(C)C)nc[nH]c1=O
InChIInChI=1S/C10H17N5O3/c1-15(2)10(17)12-5-4-11-8-7(18-3)9(16)14-6-13-8/h6H,4-5H2,1-3H3,(H,12,17)(H2,11,13,14,16)
InChIKeyCDHUDCLBEVAPLR-UHFFFAOYSA-N
XLogP-0.54
TPSA99.35 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.28
LogP ≤ 5-0.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[3-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]propyl]carbamate
CID 136977510
N-ethyl-2-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]-N-methylacetamide
CID 136870165
2-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]-N,N-dimethylpropanamide
CID 136974783
2-[2-[[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]methyl]phenyl]acetic acid
CID 136959393
4-[(3-amino-4-methoxybutyl)amino]-5-methoxy-1H-pyrimidin-6-one
CID 137011790
4-(3-aminopentylamino)-5-methoxy-1H-pyrimidin-6-one
CID 137008774
3-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]-N,2,2-trimethylpropanamide
CID 137003215
5-methoxy-4-(2-thiomorpholin-4-ylethylamino)-1H-pyrimidin-6-one
CID 136876834
5-methoxy-4-[(2-methoxy-2-methylpropyl)amino]-1H-pyrimidin-6-one
CID 136976940
4-(2,2-dimethylbutylamino)-5-methoxy-1H-pyrimidin-6-one
CID 136768849
4-[(2-hydroxy-3-methylbutyl)amino]-5-methoxy-1H-pyrimidin-6-one
CID 136977261
5-methoxy-4-[2-(1H-1,2,4-triazol-5-yl)ethylamino]-1H-pyrimidin-6-one
CID 136975974

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]ethyl]-1,1-dimethylurea?
The IUPAC name of 3-[2-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]ethyl]-1,1-dimethylurea (CID 136976704) is 3-[2-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]ethyl]-1,1-dimethylurea.
What is the SMILES notation for 3-[2-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]ethyl]-1,1-dimethylurea?
The canonical SMILES for 3-[2-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]ethyl]-1,1-dimethylurea is COc1c(NCCNC(=O)N(C)C)nc[nH]c1=O.
What is the InChIKey of 3-[2-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]ethyl]-1,1-dimethylurea?
The InChIKey is CDHUDCLBEVAPLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N5O3/c1-15(2)10(17)12-5-4-11-8-7(18-3)9(16)14-6-13-8/h6H,4-5H2,1-3H3,(H,12,17)(H2,11,13,14,16).
What are the key properties of 3-[2-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]ethyl]-1,1-dimethylurea?
3-[2-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]ethyl]-1,1-dimethylurea has a molecular weight of 255.28 g/mol, XLogP of -0.54, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]ethyl]-1,1-dimethylurea is sourced from PubChem (CID 136976704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).