[3,3,5-trimethyl-6-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]hexyl]carbamic acid

C16H27N5O4 — CID 156874767

IUPAC[3,3,5-trimethyl-6-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]hexyl]carbamic acid
SMILESCc1cc(=O)[nH]c(NC(=O)NCC(C)CC(C)(C)CCNC(=O)O)n1
InChIInChI=1S/C16H27N5O4/c1-10(8-16(3,4)5-6-17-15(24)25)9-18-14(23)21-13-19-11(2)7-12(22)20-13/h7,10,17H,5-6,8-9H2,1-4H3,(H,24,25)(H3,18,19,20,21,22,23)
InChIKeyFCLVHCYNHOCZKV-UHFFFAOYSA-N
MW353.42 g/mol
LogP1.91
Rot. Bonds8

About [3,3,5-trimethyl-6-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]hexyl]carbamic acid

[3,3,5-trimethyl-6-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]hexyl]carbamic acid (PubChem CID 156874767) has the molecular formula C16H27N5O4 and a molecular weight of 353.42 g/mol. Its IUPAC name is [3,3,5-trimethyl-6-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]hexyl]carbamic acid.

Molecular Properties

Compound Name[3,3,5-trimethyl-6-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]hexyl]carbamic acid
PubChem CID156874767
Molecular FormulaC16H27N5O4
Molecular Weight353.42 g/mol
Exact Mass353.21
IUPAC Name[3,3,5-trimethyl-6-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]hexyl]carbamic acid
SMILESCc1cc(=O)[nH]c(NC(=O)NCC(C)CC(C)(C)CCNC(=O)O)n1
InChIInChI=1S/C16H27N5O4/c1-10(8-16(3,4)5-6-17-15(24)25)9-18-14(23)21-13-19-11(2)7-12(22)20-13/h7,10,17H,5-6,8-9H2,1-4H3,(H,24,25)(H3,18,19,20,21,22,23)
InChIKeyFCLVHCYNHOCZKV-UHFFFAOYSA-N
XLogP1.91
TPSA136.21 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 51.91
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

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Related Compounds

1-[5-methyl-2-(3-methylbutyl)hexyl]-3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)urea
CID 139249156
[3-prop-2-enoyloxy-2-[[3,3,5-trimethyl-6-[1-[[3,3,5-trimethyl-6-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]hexyl]carbamoyloxy]propan-2-yloxycarbonylamino]hexyl]carbamoyloxy]butyl] 2-methylprop-2-enoate
CID 164850320
[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]methyl 2-methylpropanoate
CID 135965731
methyl N-[3-[4-[ethyl-[2-[[3,3,5-trimethyl-6-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]hexyl]carbamoyloxy]ethyl]amino]-2-methylanilino]-4-methyl-5,6-dioxocyclohexa-1,3-dien-1-yl]carbamate
CID 136599271
2-chloro-N-(4-methyl-6-oxo-1H-pyrimidin-2-yl)acetamide
CID 135511505
1-[15-methyl-12-(3-methylbutyl)-4-[11-methyl-8-(3-methylbutyl)-4-[7-methyl-4-(3-methylbutyl)octyl]dodecyl]-8-[7-methyl-4-(3-methylbutyl)octyl]hexadecyl]-3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)urea
CID 136742141
1-(2-isocyanatoethyl)-3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)urea
CID 139347372
2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)amino]propanoic acid
CID 135468165
1-[3-(dimethylamino)propyl]-3-[6-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]hexyl]urea
CID 136636053
[(6E)-6-ethylidene-7,8,8-trimethyl-11-[6-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]hexylcarbamoyloxy]undecyl] N-[6-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]hexyl]carbamate
CID 147806817
lithium;ethyl 3-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]propanoate;hydride;3-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]propanoic acid;molecular hydrogen;hydrate
CID 158390399
1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-[3-[N-[3-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]propyl]anilino]propyl]urea
CID 136600293

Frequently Asked Questions

What is the IUPAC name of [3,3,5-trimethyl-6-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]hexyl]carbamic acid?
The IUPAC name of [3,3,5-trimethyl-6-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]hexyl]carbamic acid (CID 156874767) is [3,3,5-trimethyl-6-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]hexyl]carbamic acid.
What is the SMILES notation for [3,3,5-trimethyl-6-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]hexyl]carbamic acid?
The canonical SMILES for [3,3,5-trimethyl-6-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]hexyl]carbamic acid is Cc1cc(=O)[nH]c(NC(=O)NCC(C)CC(C)(C)CCNC(=O)O)n1.
What is the InChIKey of [3,3,5-trimethyl-6-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]hexyl]carbamic acid?
The InChIKey is FCLVHCYNHOCZKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N5O4/c1-10(8-16(3,4)5-6-17-15(24)25)9-18-14(23)21-13-19-11(2)7-12(22)20-13/h7,10,17H,5-6,8-9H2,1-4H3,(H,24,25)(H3,18,19,20,21,22,23).
What are the key properties of [3,3,5-trimethyl-6-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]hexyl]carbamic acid?
[3,3,5-trimethyl-6-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]hexyl]carbamic acid has a molecular weight of 353.42 g/mol, XLogP of 1.91, 8 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3,3,5-trimethyl-6-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]hexyl]carbamic acid is sourced from PubChem (CID 156874767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).