ethyl 2-[3-(aminomethyl)pentan-3-ylamino]-4-methylpyrimidine-5-carboxylate

C14H24N4O2 — CID 83182064

IUPACethyl 2-[3-(aminomethyl)pentan-3-ylamino]-4-methylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(NC(CC)(CC)CN)nc1C
InChIInChI=1S/C14H24N4O2/c1-5-14(6-2,9-15)18-13-16-8-11(10(4)17-13)12(19)20-7-3/h8H,5-7,9,15H2,1-4H3,(H,16,17,18)
InChIKeyBYTNPZCNKBVFJO-UHFFFAOYSA-N
MW280.37 g/mol
LogP1.89
Rot. Bonds7

About ethyl 2-[3-(aminomethyl)pentan-3-ylamino]-4-methylpyrimidine-5-carboxylate

ethyl 2-[3-(aminomethyl)pentan-3-ylamino]-4-methylpyrimidine-5-carboxylate (PubChem CID 83182064) has the molecular formula C14H24N4O2 and a molecular weight of 280.37 g/mol. Its IUPAC name is ethyl 2-[3-(aminomethyl)pentan-3-ylamino]-4-methylpyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[3-(aminomethyl)pentan-3-ylamino]-4-methylpyrimidine-5-carboxylate
PubChem CID83182064
Molecular FormulaC14H24N4O2
Molecular Weight280.37 g/mol
Exact Mass280.19
IUPAC Nameethyl 2-[3-(aminomethyl)pentan-3-ylamino]-4-methylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(NC(CC)(CC)CN)nc1C
InChIInChI=1S/C14H24N4O2/c1-5-14(6-2,9-15)18-13-16-8-11(10(4)17-13)12(19)20-7-3/h8H,5-7,9,15H2,1-4H3,(H,16,17,18)
InChIKeyBYTNPZCNKBVFJO-UHFFFAOYSA-N
XLogP1.89
TPSA90.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.37
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 2-[(1-hydroxy-2-methylpropan-2-yl)amino]-4-methylpyrimidine-5-carboxylate
CID 83178152
ethyl 2-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]-4-methylpyrimidine-5-carboxylate
CID 83178579
3-[(5-ethoxycarbonyl-4-methylpyrimidin-2-yl)amino]-3-methylbutanoic acid
CID 83180305
ethyl 2-[(2-amino-2-methylpropyl)amino]-4-methylpyrimidine-5-carboxylate
CID 83181700
ethyl 2-(2-ethylbutylamino)-4-methylpyrimidine-5-carboxylate
CID 115967543
ethyl 4-methyl-2-(3-methylpentan-2-ylamino)pyrimidine-5-carboxylate
CID 83179670
ethyl 2-[(1-hydroxycyclopentyl)methylamino]-4-methylpyrimidine-5-carboxylate
CID 83180495
ethyl 2-(benzylamino)-4-methylpyrimidine-5-carboxylate
CID 667203
ethyl 4-methyl-2-(4,4,4-trifluorobutylamino)pyrimidine-5-carboxylate
CID 83178372
ethyl 2-[[2-(aminomethyl)cyclohexyl]amino]-4-methylpyrimidine-5-carboxylate
CID 83178883
ethyl 4-methyl-2-(pyridin-4-ylmethylamino)pyrimidine-5-carboxylate
CID 83178980
ethyl 2-(3,5-dichloroanilino)-4-methylpyrimidine-5-carboxylate
CID 17121379

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-(aminomethyl)pentan-3-ylamino]-4-methylpyrimidine-5-carboxylate?
The IUPAC name of ethyl 2-[3-(aminomethyl)pentan-3-ylamino]-4-methylpyrimidine-5-carboxylate (CID 83182064) is ethyl 2-[3-(aminomethyl)pentan-3-ylamino]-4-methylpyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 2-[3-(aminomethyl)pentan-3-ylamino]-4-methylpyrimidine-5-carboxylate?
The canonical SMILES for ethyl 2-[3-(aminomethyl)pentan-3-ylamino]-4-methylpyrimidine-5-carboxylate is CCOC(=O)c1cnc(NC(CC)(CC)CN)nc1C.
What is the InChIKey of ethyl 2-[3-(aminomethyl)pentan-3-ylamino]-4-methylpyrimidine-5-carboxylate?
The InChIKey is BYTNPZCNKBVFJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N4O2/c1-5-14(6-2,9-15)18-13-16-8-11(10(4)17-13)12(19)20-7-3/h8H,5-7,9,15H2,1-4H3,(H,16,17,18).
What are the key properties of ethyl 2-[3-(aminomethyl)pentan-3-ylamino]-4-methylpyrimidine-5-carboxylate?
ethyl 2-[3-(aminomethyl)pentan-3-ylamino]-4-methylpyrimidine-5-carboxylate has a molecular weight of 280.37 g/mol, XLogP of 1.89, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-(aminomethyl)pentan-3-ylamino]-4-methylpyrimidine-5-carboxylate is sourced from PubChem (CID 83182064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).