N-[(3S)-3-[3-(furan-2-carbonylamino)propanoylamino]butyl]-2,6-dimethylpyrimidine-4-carboxamide

C19H25N5O4 — CID 139016707

IUPACN-[(3S)-3-[3-(furan-2-carbonylamino)propanoylamino]butyl]-2,6-dimethylpyrimidine-4-carboxamide
SMILESCc1cc(C(=O)NCC[C@H](C)NC(=O)CCNC(=O)c2ccco2)nc(C)n1
InChIInChI=1S/C19H25N5O4/c1-12(6-8-20-18(26)15-11-13(2)22-14(3)24-15)23-17(25)7-9-21-19(27)16-5-4-10-28-16/h4-5,10-12H,6-9H2,1-3H3,(H,20,26)(H,21,27)(H,23,25)/t12-/m0/s1
InChIKeyTUQXFWTXMYGZMR-LBPRGKRZSA-N
MW387.44 g/mol
LogP1.13
Rot. Bonds9

About N-[(3S)-3-[3-(furan-2-carbonylamino)propanoylamino]butyl]-2,6-dimethylpyrimidine-4-carboxamide

N-[(3S)-3-[3-(furan-2-carbonylamino)propanoylamino]butyl]-2,6-dimethylpyrimidine-4-carboxamide (PubChem CID 139016707) has the molecular formula C19H25N5O4 and a molecular weight of 387.44 g/mol. Its IUPAC name is N-[(3S)-3-[3-(furan-2-carbonylamino)propanoylamino]butyl]-2,6-dimethylpyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-[(3S)-3-[3-(furan-2-carbonylamino)propanoylamino]butyl]-2,6-dimethylpyrimidine-4-carboxamide
PubChem CID139016707
Molecular FormulaC19H25N5O4
Molecular Weight387.44 g/mol
Exact Mass387.19
IUPAC NameN-[(3S)-3-[3-(furan-2-carbonylamino)propanoylamino]butyl]-2,6-dimethylpyrimidine-4-carboxamide
SMILESCc1cc(C(=O)NCC[C@H](C)NC(=O)CCNC(=O)c2ccco2)nc(C)n1
InChIInChI=1S/C19H25N5O4/c1-12(6-8-20-18(26)15-11-13(2)22-14(3)24-15)23-17(25)7-9-21-19(27)16-5-4-10-28-16/h4-5,10-12H,6-9H2,1-3H3,(H,20,26)(H,21,27)(H,23,25)/t12-/m0/s1
InChIKeyTUQXFWTXMYGZMR-LBPRGKRZSA-N
XLogP1.13
TPSA126.22 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.44
LogP ≤ 51.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

3-[3-(furan-2-carbonylamino)propanoylamino]butanoic acid
CID 43172663
2-[3-(furan-2-carbonylamino)propanoylamino]-4-methylpentanoic acid
CID 43092601
N-[4-(1-hydroxypropan-2-ylamino)-4-oxobutyl]furan-2-carboxamide
CID 43418787
N-[4-[[(2R)-1-hydroxypropan-2-yl]amino]-4-oxobutyl]furan-2-carboxamide
CID 79030673
N-[3-[(3-hydroxy-4-methylpentyl)amino]-3-oxopropyl]furan-2-carboxamide
CID 111460641
2-[3-(furan-2-carbonylamino)propanoylamino]-4-methoxybutanoic acid
CID 62479824
N-[3-[[(1S)-1-(3,4-difluorophenyl)ethyl]amino]-3-oxopropyl]furan-2-carboxamide
CID 25479336
N-[3-[[1-(4-ethylphenyl)-2-methylpropyl]amino]-3-oxopropyl]furan-2-carboxamide
CID 43031477
N-[(3R)-3-hydroxy-4,4-dimethylpentyl]furan-2-carboxamide
CID 95740792
4-[3-(furan-2-carbonylamino)propanoylamino]-5-phenylpentanoic acid
CID 120547174
N-[3-[(3-hydroxy-4-methoxybutyl)amino]-3-oxopropyl]furan-2-carboxamide
CID 103876816
N-[3-[[(1S)-1-(1-adamantyl)ethyl]amino]-3-oxopropyl]furan-2-carboxamide
CID 7689128

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-3-[3-(furan-2-carbonylamino)propanoylamino]butyl]-2,6-dimethylpyrimidine-4-carboxamide?
The IUPAC name of N-[(3S)-3-[3-(furan-2-carbonylamino)propanoylamino]butyl]-2,6-dimethylpyrimidine-4-carboxamide (CID 139016707) is N-[(3S)-3-[3-(furan-2-carbonylamino)propanoylamino]butyl]-2,6-dimethylpyrimidine-4-carboxamide.
What is the SMILES notation for N-[(3S)-3-[3-(furan-2-carbonylamino)propanoylamino]butyl]-2,6-dimethylpyrimidine-4-carboxamide?
The canonical SMILES for N-[(3S)-3-[3-(furan-2-carbonylamino)propanoylamino]butyl]-2,6-dimethylpyrimidine-4-carboxamide is Cc1cc(C(=O)NCC[C@H](C)NC(=O)CCNC(=O)c2ccco2)nc(C)n1.
What is the InChIKey of N-[(3S)-3-[3-(furan-2-carbonylamino)propanoylamino]butyl]-2,6-dimethylpyrimidine-4-carboxamide?
The InChIKey is TUQXFWTXMYGZMR-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H25N5O4/c1-12(6-8-20-18(26)15-11-13(2)22-14(3)24-15)23-17(25)7-9-21-19(27)16-5-4-10-28-16/h4-5,10-12H,6-9H2,1-3H3,(H,20,26)(H,21,27)(H,23,25)/t12-/m0/s1.
What are the key properties of N-[(3S)-3-[3-(furan-2-carbonylamino)propanoylamino]butyl]-2,6-dimethylpyrimidine-4-carboxamide?
N-[(3S)-3-[3-(furan-2-carbonylamino)propanoylamino]butyl]-2,6-dimethylpyrimidine-4-carboxamide has a molecular weight of 387.44 g/mol, XLogP of 1.13, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-3-[3-(furan-2-carbonylamino)propanoylamino]butyl]-2,6-dimethylpyrimidine-4-carboxamide is sourced from PubChem (CID 139016707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).