3-[(2-amino-5-chloropyrimidin-4-yl)amino]-N-butan-2-ylpropanamide

C11H18ClN5O — CID 80819921

IUPAC3-[(2-amino-5-chloropyrimidin-4-yl)amino]-N-butan-2-ylpropanamide
SMILESCCC(C)NC(=O)CCNc1nc(N)ncc1Cl
InChIInChI=1S/C11H18ClN5O/c1-3-7(2)16-9(18)4-5-14-10-8(12)6-15-11(13)17-10/h6-7H,3-5H2,1-2H3,(H,16,18)(H3,13,14,15,17)
InChIKeyPGQUWFSEEWOFOF-UHFFFAOYSA-N
MW271.75 g/mol
LogP1.43
Rot. Bonds6

About 3-[(2-amino-5-chloropyrimidin-4-yl)amino]-N-butan-2-ylpropanamide

3-[(2-amino-5-chloropyrimidin-4-yl)amino]-N-butan-2-ylpropanamide (PubChem CID 80819921) has the molecular formula C11H18ClN5O and a molecular weight of 271.75 g/mol. Its IUPAC name is 3-[(2-amino-5-chloropyrimidin-4-yl)amino]-N-butan-2-ylpropanamide.

Molecular Properties

Compound Name3-[(2-amino-5-chloropyrimidin-4-yl)amino]-N-butan-2-ylpropanamide
PubChem CID80819921
Molecular FormulaC11H18ClN5O
Molecular Weight271.75 g/mol
Exact Mass271.12
IUPAC Name3-[(2-amino-5-chloropyrimidin-4-yl)amino]-N-butan-2-ylpropanamide
SMILESCCC(C)NC(=O)CCNc1nc(N)ncc1Cl
InChIInChI=1S/C11H18ClN5O/c1-3-7(2)16-9(18)4-5-14-10-8(12)6-15-11(13)17-10/h6-7H,3-5H2,1-2H3,(H,16,18)(H3,13,14,15,17)
InChIKeyPGQUWFSEEWOFOF-UHFFFAOYSA-N
XLogP1.43
TPSA92.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.75
LogP ≤ 51.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-butan-2-yl-3-[[5-chloro-2-(ethylamino)pyrimidin-4-yl]amino]propanamide
CID 80819644
3-[(2-amino-5-chloropyrimidin-4-yl)amino]-N-tert-butylpropanamide
CID 113411173
N-butan-2-yl-3-[(3,5,6-trichloro-2-pyridinyl)amino]propanamide
CID 102750885
2-[(2-amino-5-chloropyrimidin-4-yl)amino]ethylurea
CID 83117242
N-butan-2-yl-3-[(6-chloro-5-formylpyrimidin-4-yl)amino]propanamide
CID 66369006
N-butan-2-yl-3-[[5-fluoro-2-(methylamino)pyrimidin-4-yl]amino]propanamide
CID 80819434
3-[[5-bromo-2-(ethylamino)pyrimidin-4-yl]amino]-N-butan-2-ylpropanamide
CID 80819829
3-[(6-amino-3,5-dichloro-2-pyridinyl)amino]-N-propan-2-ylpropanamide
CID 102759699
3-[2-[(2-amino-5-chloropyrimidin-4-yl)amino]ethyl]-1,1-dimethylurea
CID 83118129
3-[(5-bromopyrimidin-2-yl)amino]-N-butan-2-ylpropanamide
CID 63872452
1-[(2-amino-5-chloropyrimidin-4-yl)amino]-3-ethylpentan-2-ol
CID 106288959
5-chloro-4-N-(2-fluoroethyl)pyrimidine-2,4-diamine
CID 130505088

Frequently Asked Questions

What is the IUPAC name of 3-[(2-amino-5-chloropyrimidin-4-yl)amino]-N-butan-2-ylpropanamide?
The IUPAC name of 3-[(2-amino-5-chloropyrimidin-4-yl)amino]-N-butan-2-ylpropanamide (CID 80819921) is 3-[(2-amino-5-chloropyrimidin-4-yl)amino]-N-butan-2-ylpropanamide.
What is the SMILES notation for 3-[(2-amino-5-chloropyrimidin-4-yl)amino]-N-butan-2-ylpropanamide?
The canonical SMILES for 3-[(2-amino-5-chloropyrimidin-4-yl)amino]-N-butan-2-ylpropanamide is CCC(C)NC(=O)CCNc1nc(N)ncc1Cl.
What is the InChIKey of 3-[(2-amino-5-chloropyrimidin-4-yl)amino]-N-butan-2-ylpropanamide?
The InChIKey is PGQUWFSEEWOFOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18ClN5O/c1-3-7(2)16-9(18)4-5-14-10-8(12)6-15-11(13)17-10/h6-7H,3-5H2,1-2H3,(H,16,18)(H3,13,14,15,17).
What are the key properties of 3-[(2-amino-5-chloropyrimidin-4-yl)amino]-N-butan-2-ylpropanamide?
3-[(2-amino-5-chloropyrimidin-4-yl)amino]-N-butan-2-ylpropanamide has a molecular weight of 271.75 g/mol, XLogP of 1.43, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-amino-5-chloropyrimidin-4-yl)amino]-N-butan-2-ylpropanamide is sourced from PubChem (CID 80819921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).