ditert-butyl 2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]pentanedioate

C19H30N4O6 — CID 137101979

IUPACditert-butyl 2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]pentanedioate
SMILESCc1cc(=O)[nH]c(NC(=O)NC(CCC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)n1
InChIInChI=1S/C19H30N4O6/c1-11-10-13(24)22-16(20-11)23-17(27)21-12(15(26)29-19(5,6)7)8-9-14(25)28-18(2,3)4/h10,12H,8-9H2,1-7H3,(H3,20,21,22,23,24,27)
InChIKeyHXBLABOLRQFENS-UHFFFAOYSA-N
MW410.47 g/mol
LogP2.03
Rot. Bonds6

About ditert-butyl 2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]pentanedioate

ditert-butyl 2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]pentanedioate (PubChem CID 137101979) has the molecular formula C19H30N4O6 and a molecular weight of 410.47 g/mol. Its IUPAC name is ditert-butyl 2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]pentanedioate.

Molecular Properties

Compound Nameditert-butyl 2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]pentanedioate
PubChem CID137101979
Molecular FormulaC19H30N4O6
Molecular Weight410.47 g/mol
Exact Mass410.22
IUPAC Nameditert-butyl 2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]pentanedioate
SMILESCc1cc(=O)[nH]c(NC(=O)NC(CCC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)n1
InChIInChI=1S/C19H30N4O6/c1-11-10-13(24)22-16(20-11)23-17(27)21-12(15(26)29-19(5,6)7)8-9-14(25)28-18(2,3)4/h10,12H,8-9H2,1-7H3,(H3,20,21,22,23,24,27)
InChIKeyHXBLABOLRQFENS-UHFFFAOYSA-N
XLogP2.03
TPSA139.48 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.47
LogP ≤ 52.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

ditert-butyl (2S)-2-aminooctanedioate;ditert-butyl (2S)-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]octanedioate;N-(4-methyl-6-oxo-1H-pyrimidin-2-yl)imidazole-1-carboxamide
CID 158159694
ditert-butyl 4-[[7-[[1,7-bis[(2-methylpropan-2-yl)oxy]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-4-[3-[[1,7-bis[(2-methylpropan-2-yl)oxy]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-3-oxopropyl]-4-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]-7-oxoheptanoyl]amino]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]heptanedioate
CID 136867308
tert-butyl 4-[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]ethyldisulfanyl]butanoate
CID 161253841
(4R)-4-[[(2R)-1,5-bis[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]carbamoylamino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
CID 164851528
ditert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
CID 86647571
4-[[(2S)-1,5-bis[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]carbamoyl]benzoic acid
CID 10884038
1-[5-methyl-2-(3-methylbutyl)hexyl]-3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)urea
CID 139249156
ditert-butyl (2R)-2-[[(2S)-6-amino-1-methoxy-1-oxohexan-2-yl]carbamoylamino]pentanedioate
CID 172514329
ditert-butyl (2S)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamoylamino]pentanedioate
CID 121295139
ditert-butyl (2S)-2-[[(2S)-12-amino-1-[(2-methylpropan-2-yl)oxy]-1,5-dioxododecan-2-yl]carbamoylamino]pentanedioate
CID 158728736
5-O-tert-butyl 1-O-methyl 2-[[6-amino-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate;ethane
CID 177342324
2-chloro-N-(4-methyl-6-oxo-1H-pyrimidin-2-yl)acetamide
CID 135511505

Frequently Asked Questions

What is the IUPAC name of ditert-butyl 2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]pentanedioate?
The IUPAC name of ditert-butyl 2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]pentanedioate (CID 137101979) is ditert-butyl 2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]pentanedioate.
What is the SMILES notation for ditert-butyl 2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]pentanedioate?
The canonical SMILES for ditert-butyl 2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]pentanedioate is Cc1cc(=O)[nH]c(NC(=O)NC(CCC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)n1.
What is the InChIKey of ditert-butyl 2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]pentanedioate?
The InChIKey is HXBLABOLRQFENS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N4O6/c1-11-10-13(24)22-16(20-11)23-17(27)21-12(15(26)29-19(5,6)7)8-9-14(25)28-18(2,3)4/h10,12H,8-9H2,1-7H3,(H3,20,21,22,23,24,27).
What are the key properties of ditert-butyl 2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]pentanedioate?
ditert-butyl 2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]pentanedioate has a molecular weight of 410.47 g/mol, XLogP of 2.03, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl 2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]pentanedioate is sourced from PubChem (CID 137101979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).