[4-amino-2-(4-aminobutylamino)pyrimidin-5-yl]-(5-fluoro-2-methoxyphenyl)methanone

C16H20FN5O2 — CID 21070548

IUPAC[4-amino-2-(4-aminobutylamino)pyrimidin-5-yl]-(5-fluoro-2-methoxyphenyl)methanone
SMILESCOc1ccc(F)cc1C(=O)c1cnc(NCCCCN)nc1N
InChIInChI=1S/C16H20FN5O2/c1-24-13-5-4-10(17)8-11(13)14(23)12-9-21-16(22-15(12)19)20-7-3-2-6-18/h4-5,8-9H,2-3,6-7,18H2,1H3,(H3,19,20,21,22)
InChIKeyRXJAKNKUVUOKOA-UHFFFAOYSA-N
MW333.37 g/mol
LogP1.59
Rot. Bonds8

About [4-amino-2-(4-aminobutylamino)pyrimidin-5-yl]-(5-fluoro-2-methoxyphenyl)methanone

[4-amino-2-(4-aminobutylamino)pyrimidin-5-yl]-(5-fluoro-2-methoxyphenyl)methanone (PubChem CID 21070548) has the molecular formula C16H20FN5O2 and a molecular weight of 333.37 g/mol. Its IUPAC name is [4-amino-2-(4-aminobutylamino)pyrimidin-5-yl]-(5-fluoro-2-methoxyphenyl)methanone.

Molecular Properties

Compound Name[4-amino-2-(4-aminobutylamino)pyrimidin-5-yl]-(5-fluoro-2-methoxyphenyl)methanone
PubChem CID21070548
Molecular FormulaC16H20FN5O2
Molecular Weight333.37 g/mol
Exact Mass333.16
IUPAC Name[4-amino-2-(4-aminobutylamino)pyrimidin-5-yl]-(5-fluoro-2-methoxyphenyl)methanone
SMILESCOc1ccc(F)cc1C(=O)c1cnc(NCCCCN)nc1N
InChIInChI=1S/C16H20FN5O2/c1-24-13-5-4-10(17)8-11(13)14(23)12-9-21-16(22-15(12)19)20-7-3-2-6-18/h4-5,8-9H,2-3,6-7,18H2,1H3,(H3,19,20,21,22)
InChIKeyRXJAKNKUVUOKOA-UHFFFAOYSA-N
XLogP1.59
TPSA116.15 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.37
LogP ≤ 51.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[3-[[4-amino-5-(5-fluoro-2-methoxybenzoyl)pyrimidin-2-yl]amino]propyl]carbamate
CID 58777640
(4-amino-2-ethylsulfanylpyrimidin-5-yl)-(5-fluoro-2-methoxyphenyl)methanone
CID 11722738
[4-amino-2-[[1-(4-chlorobutylsulfanyl)piperidin-4-yl]amino]pyrimidin-5-yl]-(5-fluoro-2-methoxyphenyl)methanone
CID 142928826
propyl 4-[[4-amino-5-(5-fluoro-2-methoxybenzoyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate
CID 10094272
4-[[4-amino-5-(5-fluoro-2-methoxybenzoyl)pyrimidin-2-yl]amino]-N-diaminophosphorylpiperidine-1-carboxamide
CID 142676026
2-[4-[[4-amino-5-(5-fluoro-2-methoxybenzoyl)pyrimidin-2-yl]amino]piperidin-1-yl]-2-(diethylamino)acetaldehyde
CID 87885896
[4-amino-2-[[1-(2-methylsulfonylethyl)piperidin-4-yl]amino]pyrimidin-5-yl]-(5-fluoro-2-methoxyphenyl)methanone;[4-amino-2-(piperidin-4-ylamino)pyrimidin-5-yl]-(5-fluoro-2-methoxyphenyl)methanone
CID 158051535
[4-amino-2-(piperidin-4-ylamino)pyrimidin-5-yl]-(5-fluoro-2-methoxyphenyl)methanone;[4-amino-2-[(1-propylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]-(5-fluoro-2-methoxyphenyl)methanone
CID 159841410
[4-amino-2-[[1-(4-chlorobutylsulfonyl)piperidin-4-yl]amino]pyrimidin-5-yl]-(5-fluoro-2-methoxyphenyl)methanone;[4-amino-2-(piperidin-4-ylamino)pyrimidin-5-yl]-(5-fluoro-2-methoxyphenyl)methanone
CID 162243067
1-[(3R)-3-[[4-amino-5-(5-fluoro-2-methoxybenzoyl)pyrimidin-2-yl]amino]pyrrolidin-1-yl]propan-1-one;[4-amino-2-[[(3R)-pyrrolidin-3-yl]amino]pyrimidin-5-yl]-(5-fluoro-2-methoxyphenyl)methanone
CID 161104832
[4-amino-2-(piperidin-4-ylamino)pyrimidin-5-yl]-(5-fluoro-2-methoxyphenyl)methanone;[4-amino-2-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]pyrimidin-5-yl]-(5-fluoro-2-methoxyphenyl)methanone
CID 160618643
(4-amino-2-ethylsulfinylpyrimidin-5-yl)-(5-fluoro-2-methoxyphenyl)methanone;[4-amino-2-(thian-4-ylamino)pyrimidin-5-yl]-(5-fluoro-2-methoxyphenyl)methanone;methane;thian-4-amine
CID 162217293

Frequently Asked Questions

What is the IUPAC name of [4-amino-2-(4-aminobutylamino)pyrimidin-5-yl]-(5-fluoro-2-methoxyphenyl)methanone?
The IUPAC name of [4-amino-2-(4-aminobutylamino)pyrimidin-5-yl]-(5-fluoro-2-methoxyphenyl)methanone (CID 21070548) is [4-amino-2-(4-aminobutylamino)pyrimidin-5-yl]-(5-fluoro-2-methoxyphenyl)methanone.
What is the SMILES notation for [4-amino-2-(4-aminobutylamino)pyrimidin-5-yl]-(5-fluoro-2-methoxyphenyl)methanone?
The canonical SMILES for [4-amino-2-(4-aminobutylamino)pyrimidin-5-yl]-(5-fluoro-2-methoxyphenyl)methanone is COc1ccc(F)cc1C(=O)c1cnc(NCCCCN)nc1N.
What is the InChIKey of [4-amino-2-(4-aminobutylamino)pyrimidin-5-yl]-(5-fluoro-2-methoxyphenyl)methanone?
The InChIKey is RXJAKNKUVUOKOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20FN5O2/c1-24-13-5-4-10(17)8-11(13)14(23)12-9-21-16(22-15(12)19)20-7-3-2-6-18/h4-5,8-9H,2-3,6-7,18H2,1H3,(H3,19,20,21,22).
What are the key properties of [4-amino-2-(4-aminobutylamino)pyrimidin-5-yl]-(5-fluoro-2-methoxyphenyl)methanone?
[4-amino-2-(4-aminobutylamino)pyrimidin-5-yl]-(5-fluoro-2-methoxyphenyl)methanone has a molecular weight of 333.37 g/mol, XLogP of 1.59, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-amino-2-(4-aminobutylamino)pyrimidin-5-yl]-(5-fluoro-2-methoxyphenyl)methanone is sourced from PubChem (CID 21070548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).