N-butan-2-yl-3-[[5-chloro-2-(ethylamino)pyrimidin-4-yl]amino]propanamide

C13H22ClN5O — CID 80819644

IUPACN-butan-2-yl-3-[[5-chloro-2-(ethylamino)pyrimidin-4-yl]amino]propanamide
SMILESCCNc1ncc(Cl)c(NCCC(=O)NC(C)CC)n1
InChIInChI=1S/C13H22ClN5O/c1-4-9(3)18-11(20)6-7-16-12-10(14)8-17-13(19-12)15-5-2/h8-9H,4-7H2,1-3H3,(H,18,20)(H2,15,16,17,19)
InChIKeyMSSCVDBXKQDSIJ-UHFFFAOYSA-N
MW299.81 g/mol
LogP2.28
Rot. Bonds8

About N-butan-2-yl-3-[[5-chloro-2-(ethylamino)pyrimidin-4-yl]amino]propanamide

N-butan-2-yl-3-[[5-chloro-2-(ethylamino)pyrimidin-4-yl]amino]propanamide (PubChem CID 80819644) has the molecular formula C13H22ClN5O and a molecular weight of 299.81 g/mol. Its IUPAC name is N-butan-2-yl-3-[[5-chloro-2-(ethylamino)pyrimidin-4-yl]amino]propanamide.

Molecular Properties

Compound NameN-butan-2-yl-3-[[5-chloro-2-(ethylamino)pyrimidin-4-yl]amino]propanamide
PubChem CID80819644
Molecular FormulaC13H22ClN5O
Molecular Weight299.81 g/mol
Exact Mass299.15
IUPAC NameN-butan-2-yl-3-[[5-chloro-2-(ethylamino)pyrimidin-4-yl]amino]propanamide
SMILESCCNc1ncc(Cl)c(NCCC(=O)NC(C)CC)n1
InChIInChI=1S/C13H22ClN5O/c1-4-9(3)18-11(20)6-7-16-12-10(14)8-17-13(19-12)15-5-2/h8-9H,4-7H2,1-3H3,(H,18,20)(H2,15,16,17,19)
InChIKeyMSSCVDBXKQDSIJ-UHFFFAOYSA-N
XLogP2.28
TPSA78.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.81
LogP ≤ 52.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-[[5-bromo-2-(ethylamino)pyrimidin-4-yl]amino]-N-butan-2-ylpropanamide
CID 80819829
3-[(2-amino-5-chloropyrimidin-4-yl)amino]-N-butan-2-ylpropanamide
CID 80819921
N-butan-2-yl-3-[(3,5,6-trichloro-2-pyridinyl)amino]propanamide
CID 102750885
4-N-butan-2-yl-5-chloro-2-N-ethylpyrimidine-2,4-diamine
CID 80765829
N-butan-2-yl-3-[[5-fluoro-2-(methylamino)pyrimidin-4-yl]amino]propanamide
CID 80819434
5-[[5-chloro-2-(ethylamino)pyrimidin-4-yl]amino]pentan-2-ol
CID 114148675
3-[(5-bromopyrimidin-2-yl)amino]-N-butan-2-ylpropanamide
CID 63872452
2-[[5-chloro-2-(ethylamino)pyrimidin-4-yl]amino]-3-methylbutanamide
CID 106347504
3-[(5-chloro-2-hydrazinylpyrimidin-4-yl)amino]-N-methylpropanamide
CID 80903270
2-[[5-chloro-2-(ethylamino)pyrimidin-4-yl]amino]propanamide
CID 80786812
2-[[5-chloro-2-(ethylamino)pyrimidin-4-yl]amino]-N-propylpropanamide
CID 80801182
6-[[5-chloro-2-(ethylamino)pyrimidin-4-yl]amino]hexan-1-ol
CID 107855284

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-3-[[5-chloro-2-(ethylamino)pyrimidin-4-yl]amino]propanamide?
The IUPAC name of N-butan-2-yl-3-[[5-chloro-2-(ethylamino)pyrimidin-4-yl]amino]propanamide (CID 80819644) is N-butan-2-yl-3-[[5-chloro-2-(ethylamino)pyrimidin-4-yl]amino]propanamide.
What is the SMILES notation for N-butan-2-yl-3-[[5-chloro-2-(ethylamino)pyrimidin-4-yl]amino]propanamide?
The canonical SMILES for N-butan-2-yl-3-[[5-chloro-2-(ethylamino)pyrimidin-4-yl]amino]propanamide is CCNc1ncc(Cl)c(NCCC(=O)NC(C)CC)n1.
What is the InChIKey of N-butan-2-yl-3-[[5-chloro-2-(ethylamino)pyrimidin-4-yl]amino]propanamide?
The InChIKey is MSSCVDBXKQDSIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22ClN5O/c1-4-9(3)18-11(20)6-7-16-12-10(14)8-17-13(19-12)15-5-2/h8-9H,4-7H2,1-3H3,(H,18,20)(H2,15,16,17,19).
What are the key properties of N-butan-2-yl-3-[[5-chloro-2-(ethylamino)pyrimidin-4-yl]amino]propanamide?
N-butan-2-yl-3-[[5-chloro-2-(ethylamino)pyrimidin-4-yl]amino]propanamide has a molecular weight of 299.81 g/mol, XLogP of 2.28, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-3-[[5-chloro-2-(ethylamino)pyrimidin-4-yl]amino]propanamide is sourced from PubChem (CID 80819644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).